{"id":2104,"date":"2026-03-10T15:04:31","date_gmt":"2026-03-10T18:04:31","guid":{"rendered":"https:\/\/ecsmolab.qui.ufmg.br\/?page_id=2104"},"modified":"2026-03-23T15:39:20","modified_gmt":"2026-03-23T18:39:20","slug":"pesquisa","status":"publish","type":"page","link":"https:\/\/ecsmolab.qui.ufmg.br\/index.php\/pesquisa\/","title":{"rendered":"Pesquisa"},"content":{"rendered":"\t\t<div data-elementor-type=\"wp-page\" data-elementor-id=\"2104\" class=\"elementor elementor-2104\">\n\t\t\t\t<div class=\"elementor-element elementor-element-5e69835f e-con-full e-flex e-con e-parent\" data-id=\"5e69835f\" data-element_type=\"container\" data-e-type=\"container\" data-settings=\"{&quot;background_background&quot;:&quot;gradient&quot;}\">\n\t\t<div class=\"elementor-element elementor-element-210d80bc e-con-full e-flex e-con e-child\" data-id=\"210d80bc\" data-element_type=\"container\" data-e-type=\"container\">\n\t\t\t\t<div class=\"elementor-element elementor-element-5a32226 elementor-widget__width-inherit elementor-widget elementor-widget-image\" data-id=\"5a32226\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"image.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t\t\t\t\t\t\t\t<a href=\"https:\/\/ecsmolab.qui.ufmg.br\/\">\n\t\t\t\t\t\t\t<img fetchpriority=\"high\" decoding=\"async\" width=\"1753\" height=\"676\" src=\"https:\/\/ecsmolab.qui.ufmg.br\/wp-content\/uploads\/2025\/10\/logo.png\" class=\"elementor-animation-shrink attachment-full size-full wp-image-1846\" alt=\"\" srcset=\"https:\/\/ecsmolab.qui.ufmg.br\/wp-content\/uploads\/2025\/10\/logo.png 1753w, https:\/\/ecsmolab.qui.ufmg.br\/wp-content\/uploads\/2025\/10\/logo-300x116.png 300w, https:\/\/ecsmolab.qui.ufmg.br\/wp-content\/uploads\/2025\/10\/logo-1024x395.png 1024w, https:\/\/ecsmolab.qui.ufmg.br\/wp-content\/uploads\/2025\/10\/logo-768x296.png 768w, https:\/\/ecsmolab.qui.ufmg.br\/wp-content\/uploads\/2025\/10\/logo-1536x592.png 1536w\" sizes=\"(max-width: 1753px) 100vw, 1753px\" \/>\t\t\t\t\t\t\t\t<\/a>\n\t\t\t\t\t\t\t\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t<div class=\"elementor-element elementor-element-71df1eac e-con-full e-flex e-con e-child\" data-id=\"71df1eac\" data-element_type=\"container\" data-e-type=\"container\">\n\t\t\t\t<div class=\"elementor-element elementor-element-61d5e285 elementor-widget__width-inherit elementor-widget elementor-widget-heading\" data-id=\"61d5e285\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"heading.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t<h2 class=\"elementor-heading-title elementor-size-default\"><a href=\"https:\/\/ecsmolab.qui.ufmg.br\/\">Laborat\u00f3rio de Estudos Computacionais em Sistemas Moleculares<\/a><\/h2>\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t<div class=\"elementor-element elementor-element-6edeeae e-con-full e-flex e-con e-parent\" data-id=\"6edeeae\" data-element_type=\"container\" data-e-type=\"container\" data-settings=\"{&quot;background_background&quot;:&quot;gradient&quot;}\">\n\t\t\t\t<div class=\"elementor-element elementor-element-8cca468 elementor-widget__width-inherit elementor-widget elementor-widget-ekit-nav-menu\" data-id=\"8cca468\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"ekit-nav-menu.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t<nav class=\"ekit-wid-con ekit_menu_responsive_tablet\"\n\t\t\tdata-hamburger-icon=\"\"\n\t\t\tdata-hamburger-icon-type=\"icon\"\n\t\t\tdata-responsive-breakpoint=\"1024\"\n\t\t\tdata-close-on-anchor=\"no\">\n\t\t\t            <button class=\"elementskit-menu-hamburger elementskit-menu-toggler\"  type=\"button\" aria-label=\"hamburger-icon\">\n                                    <span class=\"elementskit-menu-hamburger-icon\"><\/span><span class=\"elementskit-menu-hamburger-icon\"><\/span><span class=\"elementskit-menu-hamburger-icon\"><\/span>\n                            <\/button>\n            <div id=\"ekit-megamenu-top\" class=\"elementskit-menu-container elementskit-menu-offcanvas-elements elementskit-navbar-nav-default ekit-nav-menu-one-page-no ekit-nav-dropdown-hover\"><ul id=\"menu-top\" class=\"elementskit-navbar-nav elementskit-menu-po-justified submenu-click-on-icon\"><li id=\"menu-item-2362\" class=\"menu-item menu-item-type-post_type menu-item-object-page menu-item-2362 nav-item elementskit-mobile-builder-content\" data-vertical-menu=750px><a href=\"https:\/\/ecsmolab.qui.ufmg.br\/index.php\/pesquisa\/\" class=\"ekit-menu-nav-link\">Pesquisa<\/a><\/li>\n<li id=\"menu-item-2364\" class=\"menu-item menu-item-type-post_type menu-item-object-page menu-item-2364 nav-item elementskit-mobile-builder-content\" data-vertical-menu=750px><a href=\"https:\/\/ecsmolab.qui.ufmg.br\/index.php\/publicacoes\/\" class=\"ekit-menu-nav-link\">Publica\u00e7\u00f5es<\/a><\/li>\n<li id=\"menu-item-2363\" class=\"menu-item menu-item-type-post_type menu-item-object-page menu-item-has-children menu-item-2363 nav-item elementskit-dropdown-has relative_position elementskit-dropdown-menu-default_width elementskit-mobile-builder-content\" data-vertical-menu=750px><a href=\"https:\/\/ecsmolab.qui.ufmg.br\/index.php\/pessoal\/\" class=\"ekit-menu-nav-link ekit-menu-dropdown-toggle\">Pessoal<i aria-hidden=\"true\" class=\"icon icon-down-arrow1 elementskit-submenu-indicator\"><\/i><\/a>\n<ul class=\"elementskit-dropdown elementskit-submenu-panel\">\n\t<li id=\"menu-item-2365\" class=\"menu-item menu-item-type-post_type menu-item-object-page menu-item-2365 nav-item elementskit-mobile-builder-content\" data-vertical-menu=750px><a href=\"https:\/\/ecsmolab.qui.ufmg.br\/index.php\/pessoal\/membros-atuais\/\" class=\" dropdown-item\">Membros Atuais<\/a>\t<li id=\"menu-item-2366\" class=\"menu-item menu-item-type-post_type menu-item-object-page menu-item-2366 nav-item elementskit-mobile-builder-content\" data-vertical-menu=750px><a href=\"https:\/\/ecsmolab.qui.ufmg.br\/index.php\/pessoal\/membros-anteriores\/\" class=\" dropdown-item\">Membros Anteriores<\/a><\/ul>\n<\/li>\n<li id=\"menu-item-2554\" class=\"menu-item menu-item-type-post_type menu-item-object-page menu-item-has-children menu-item-2554 nav-item elementskit-dropdown-has relative_position elementskit-dropdown-menu-default_width elementskit-mobile-builder-content\" data-vertical-menu=750px><a href=\"https:\/\/ecsmolab.qui.ufmg.br\/index.php\/download\/\" class=\"ekit-menu-nav-link ekit-menu-dropdown-toggle\">Downloads<i aria-hidden=\"true\" class=\"icon icon-down-arrow1 elementskit-submenu-indicator\"><\/i><\/a>\n<ul class=\"elementskit-dropdown elementskit-submenu-panel\">\n\t<li id=\"menu-item-2661\" class=\"menu-item menu-item-type-post_type menu-item-object-page menu-item-2661 nav-item elementskit-mobile-builder-content\" data-vertical-menu=750px><a href=\"https:\/\/ecsmolab.qui.ufmg.br\/index.php\/programa-kic\/\" class=\" dropdown-item\">Programa kIC<\/a><\/ul>\n<\/li>\n<li id=\"menu-item-2361\" class=\"menu-item menu-item-type-post_type menu-item-object-page menu-item-2361 nav-item elementskit-mobile-builder-content\" data-vertical-menu=750px><a href=\"https:\/\/ecsmolab.qui.ufmg.br\/index.php\/fotos\/\" class=\"ekit-menu-nav-link\">Fotos<\/a><\/li>\n<li id=\"menu-item-2359\" class=\"menu-item menu-item-type-post_type menu-item-object-page menu-item-2359 nav-item elementskit-mobile-builder-content\" data-vertical-menu=750px><a href=\"https:\/\/ecsmolab.qui.ufmg.br\/index.php\/contatos\/\" class=\"ekit-menu-nav-link\">Contatos<\/a><\/li>\n<\/ul><div class=\"elementskit-nav-identity-panel\"><button class=\"elementskit-menu-close elementskit-menu-toggler\" type=\"button\">X<\/button><\/div><\/div>\n\t\t\t<div class=\"elementskit-menu-overlay elementskit-menu-offcanvas-elements elementskit-menu-toggler ekit-nav-menu--overlay\"><\/div>        <\/nav>\n\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t<div class=\"elementor-element elementor-element-194b2569 e-con-full e-flex e-con e-parent\" data-id=\"194b2569\" data-element_type=\"container\" data-e-type=\"container\" data-settings=\"{&quot;background_background&quot;:&quot;classic&quot;}\">\n\t\t<div class=\"elementor-element elementor-element-10f48799 e-con-full e-flex e-con e-child\" data-id=\"10f48799\" data-element_type=\"container\" data-e-type=\"container\">\n\t\t\t\t<div class=\"elementor-element elementor-element-21309a3a elementor-widget__width-inherit elementor-widget elementor-widget-text-editor\" data-id=\"21309a3a\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>Pesquisa<\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t<div class=\"elementor-element elementor-element-1edec5b e-con-full e-flex e-con e-parent\" data-id=\"1edec5b\" data-element_type=\"container\" data-e-type=\"container\" data-settings=\"{&quot;background_background&quot;:&quot;classic&quot;}\">\n\t\t<div class=\"elementor-element elementor-element-e90814a e-con-full e-flex e-con e-child\" data-id=\"e90814a\" data-element_type=\"container\" data-e-type=\"container\">\n\t\t\t\t<div class=\"elementor-element elementor-element-40aa16f elementor-widget__width-inherit elementor-widget elementor-widget-text-editor\" data-id=\"40aa16f\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>Cat\u00e1lise Enzim\u00e1tica e Compostos Biomim\u00e9ticos<\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-c0ba493 elementor-widget elementor-widget-text-editor\" data-id=\"c0ba493\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>O desenvolvimento de catalisadores eficientes para a ativa\u00e7\u00e3o das liga\u00e7\u00f5es C-H de alcanos, como na convers\u00e3o de metano em metanol, em condi\u00e7\u00f5es de rea\u00e7\u00e3o brandas, tornou-se objeto de grande interesse nos \u00faltimos anos. Da mesma forma, muitos processos bioqu\u00edmicos essenciais para a manuten\u00e7\u00e3o da vida envolvem a hidr\u00f3lise da liga\u00e7\u00e3o P-O de \u00e9steres de fosfato. Alcanos e \u00e9steres de fosfato t\u00eam em comum o fato de serem inertes. Por exemplo, a meia-vida dos di\u00e9steres de fosfato \u00e9 estimada em 3 x 10\u2077 anos. No entanto, algumas enzimas podem clivar as liga\u00e7\u00f5es C-H de alcanos e as liga\u00e7\u00f5es P-O de \u00e9steres de fosfato em condi\u00e7\u00f5es brandas de temperatura e press\u00e3o. Assim, essas enzimas servem como um modelo fornecido pela natureza para compreender as intera\u00e7\u00f5es complexas envolvidas nesses sistemas, bem como o mecanismo dessas rea\u00e7\u00f5es, a fim de sintetizar complexos que possam mimetizar o comportamento dessas enzimas. Em nosso grupo de pesquisa, foram utilizadas t\u00e9cnicas modernas de c\u00e1lculo da estrutura eletr\u00f4nica, juntamente com t\u00e9cnicas modernas de simula\u00e7\u00e3o computacional, para o estudo da ativa\u00e7\u00e3o de liga\u00e7\u00f5es C-H em alcanos e da clivagem da liga\u00e7\u00e3o P-O em \u00e9steres de fosfato na fase gasosa, em solu\u00e7\u00e3o e em ambiente enzim\u00e1tico, utilizando complexos organomet\u00e1licos e compostos biomim\u00e9ticos.<\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t<div class=\"elementor-element elementor-element-ac0caea e-con-full e-flex e-con e-child\" data-id=\"ac0caea\" data-element_type=\"container\" data-e-type=\"container\">\n\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t<div class=\"elementor-element elementor-element-f96b00a e-con-full e-flex e-con e-parent\" data-id=\"f96b00a\" data-element_type=\"container\" data-e-type=\"container\" data-settings=\"{&quot;background_background&quot;:&quot;classic&quot;}\">\n\t\t<div class=\"elementor-element elementor-element-fc8f0e1 e-con-full e-flex e-con e-child\" data-id=\"fc8f0e1\" data-element_type=\"container\" data-e-type=\"container\">\n\t\t\t\t<div class=\"elementor-element elementor-element-f6acd20 elementor-widget__width-inherit elementor-widget elementor-widget-text-editor\" data-id=\"f6acd20\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>Cat\u00e1lise Homog\u00eanea promovida por Complexos Organomet\u00e1licos<\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-a9cc58a elementor-widget elementor-widget-text-editor\" data-id=\"a9cc58a\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>Processos catal\u00edticos homog\u00eaneos promovidos por compostos organomet\u00e1licos \u00e9 uma importante \u00e1rea para a s\u00edntese de novas mol\u00e9culas, f\u00e1rmacos e novos materiais. O controle da regiosseletividade e estereosseletividade presentes nestas rea\u00e7\u00f5es \u00e9 hoje uma \u00e1rea de fronteira dentro da qu\u00edmica. M\u00e9todos modernos de c\u00e1lculo de estrutura eletr\u00f4nica e simula\u00e7\u00e3o computacional vem sendo utilizados no nosso grupo para o estudo do mecanismo de rea\u00e7\u00e3o de importantes processos catal\u00edticos homog\u00eaneos como, por exemplo, hidroformila\u00e7\u00e3o, polimeriza\u00e7\u00e3o e hidrogena\u00e7\u00e3o de olefinas, promovidos por complexos de Rh, Pt-Sn, Ru, Zr, etc. As ideias principais s\u00e3o:<\/p><p>(i) entender como os ligantes presentes na esfera de coorde\u00e7\u00e3o do metal podem induzir a seletividade da rea\u00e7\u00e3o para um dado produto;<\/p><p>(ii) entender os esfeitos stereo-eletr\u00f4nicos que governam a seletividade destes processos;<\/p><p>(iii) investigar a natureza das intera\u00e7\u00f5es metal-ligante e entender como o meio pode afetar no mecanismo de rea\u00e7\u00e3o e distribui\u00e7\u00e3o dos produtos.<\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t<div class=\"elementor-element elementor-element-43addf2 e-con-full e-flex e-con e-child\" data-id=\"43addf2\" data-element_type=\"container\" data-e-type=\"container\">\n\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t<div class=\"elementor-element elementor-element-4b93caa e-con-full e-flex e-con e-parent\" data-id=\"4b93caa\" data-element_type=\"container\" data-e-type=\"container\" data-settings=\"{&quot;background_background&quot;:&quot;classic&quot;}\">\n\t\t<div class=\"elementor-element elementor-element-fc0e1c3 e-con-full e-flex e-con e-child\" data-id=\"fc0e1c3\" data-element_type=\"container\" data-e-type=\"container\">\n\t\t\t\t<div class=\"elementor-element elementor-element-d3ebd1b elementor-widget__width-inherit elementor-widget elementor-widget-text-editor\" data-id=\"d3ebd1b\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>Fotoqu\u00edmica Bioinorg\u00e2nica<\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-c19d60c elementor-widget elementor-widget-text-editor\" data-id=\"c19d60c\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>Atualmente existe um grande esfor\u00e7o da comunidade cient\u00edfica para o desenvolvimento de Metalof\u00e1rmacos que possam exercer suas atividades <em>in situ<\/em> ap\u00f3s exposi\u00e7\u00e3o \u00e0 luz. M\u00e9todos modernos de c\u00e1lculo de estrutura eletr\u00f4nica em conjunto com t\u00e9cnicas modernas de simula\u00e7\u00e3o computacional vem sendo utilizadas em nosso grupo para o estudo compostos que atuam na libera\u00e7\u00e3o\/capta\u00e7\u00e3o de \u00f3xido n\u00edtrico, e para o entendimento dos processos fotof\u00edsicos envolvendo estes compostos.<\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t<div class=\"elementor-element elementor-element-5fd98f1 e-con-full e-flex e-con e-child\" data-id=\"5fd98f1\" data-element_type=\"container\" data-e-type=\"container\">\n\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t<div class=\"elementor-element elementor-element-0cd1ae7 e-con-full e-flex e-con e-parent\" data-id=\"0cd1ae7\" data-element_type=\"container\" data-e-type=\"container\" data-settings=\"{&quot;background_background&quot;:&quot;classic&quot;}\">\n\t\t<div class=\"elementor-element elementor-element-29c6b32 e-con-full e-flex e-con e-child\" data-id=\"29c6b32\" data-element_type=\"container\" data-e-type=\"container\">\n\t\t\t\t<div class=\"elementor-element elementor-element-88d2f03 elementor-widget__width-inherit elementor-widget elementor-widget-text-editor\" data-id=\"88d2f03\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>Natureza das Intera\u00e7\u00f5es metal-ligante, Propriedades Moleculares e Espectroscopia de Compostos Organomet\u00e1licos<\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-f551e4a elementor-widget elementor-widget-text-editor\" data-id=\"f551e4a\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>Diferentemente das liga\u00e7\u00f5es qu\u00edmicas presentes em mol\u00e9culas org\u00e2nicas, compostos contendo metais de transi\u00e7\u00e3o apresentam um sinergismo em suas liga\u00e7\u00f5es com os ligantes presentes em suas esferas de coordena\u00e7\u00e3o que s\u00e3o determinantes para a reatividade destes compostos. As intera\u00e7\u00f5es metal-ligante na primeira esfera de coordena\u00e7\u00e3o ir\u00e3o determinar as propriedades destes compostos e tamb\u00e9m impactar nas espectroscopias de absor\u00e7\u00e3o e emiss\u00e3o dos mesmos. O desafio aqui vem do fato que usualmente os metais de transi\u00e7\u00e3o apresentam el\u00e9trons desemparelhados em orbitais d e, portanto, a intera\u00e7\u00e3o com um dado ligante pode levar a complexos com diferentes multiplicidades de spin, apresentado diferentes reatividades e propriedades espectrosc\u00f3picas. M\u00e9todos modernos de c\u00e1lculos de estrutura eletr\u00f4nica dependentes e independentes do tempo, em conjunto com m\u00e9todos de an\u00e1lise da densidade eletr\u00f4nica vem sendo utilizados no nosso grupo para a compreens\u00e3o da natureza da liga\u00e7\u00e3o metal-ligante e Investiga\u00e7\u00e3o de propriedades espectrosc\u00f3picas em compostos organomet\u00e1licos e complexos met\u00e1licos.<\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t<div class=\"elementor-element elementor-element-f1d062e e-con-full e-flex e-con e-child\" data-id=\"f1d062e\" data-element_type=\"container\" data-e-type=\"container\">\n\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t<div class=\"elementor-element elementor-element-d1d2071 e-con-full e-flex e-con e-parent\" data-id=\"d1d2071\" data-element_type=\"container\" data-e-type=\"container\" data-settings=\"{&quot;background_background&quot;:&quot;classic&quot;}\">\n\t\t<div class=\"elementor-element elementor-element-0e86910 e-con-full e-flex e-con e-child\" data-id=\"0e86910\" data-element_type=\"container\" data-e-type=\"container\">\n\t\t\t\t<div class=\"elementor-element elementor-element-aa9e191 elementor-widget__width-inherit elementor-widget elementor-widget-text-editor\" data-id=\"aa9e191\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>Processos Reativos em Solu\u00e7\u00e3o<\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-035a44b elementor-widget elementor-widget-text-editor\" data-id=\"035a44b\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>Nos \u00faltimos anos muito esfor\u00e7o tem sido devotado por parte da comunidade te\u00f3rica para o desenvolvimento de metodologias que possam ser utilizadas para o estudo de rea\u00e7\u00f5es qu\u00edmicas em solu\u00e7\u00e3o. V\u00e1rios processos reativos de interesse bioqu\u00edmico, ambiental ou tecnol\u00f3gico ocorrem em meio solvente, que desempenha um papel fundamental na estabiliza\u00e7\u00e3o de das esp\u00e9cies presentes ao longo da coordenada de rea\u00e7\u00e3o, portanto, impactando na cin\u00e9tica e termodin\u00e2mica da rea\u00e7\u00e3o. Para rea\u00e7\u00f5es envolvendo compostos contendo metais de transi\u00e7\u00e3o em solu\u00e7\u00e3o, o tratamento te\u00f3rico se torna mais complicado devido ao fato que o solvente pode participar efetivamente da rea\u00e7\u00e3o atrav\u00e9s de rea\u00e7\u00f5es de troca de ligantes e\/ou pode reagir com esp\u00e9cies coordenadas ao centro met\u00e1lico. Somado a isso, o composto usualmente possui uma variedade de multiplicidade de spins acess\u00edveis, podendo ocorrer cruzamentos de spin. M\u00e9todos modernos de simula\u00e7\u00e3o computacional, metodologias h\u00edbridas do tipo QM\/MM, em conjunto com c\u00e1lculos de estrutura eletr\u00f4nica dependentes e independentes do tempo, vem sendo utilizados no nosso grupo para a compreens\u00e3o o estudo de processos reativos em solu\u00e7\u00e3o envolvendo compostos org\u00e2nicos e complexos met\u00e1licos em solu\u00e7\u00e3o. S\u00e3o, de particular interesse: rea\u00e7\u00f5es de transfer\u00eancia de grupos fosforil e sulfonil, oxida\u00e7\u00e3o de alcanos em solu\u00e7\u00e3o; rea\u00e7\u00f5es de troca de ligantes; e rea\u00e7\u00f5es de transfer\u00eancia pr\u00f3tons no estado excitado.<\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t<div class=\"elementor-element elementor-element-502be21 e-con-full e-flex e-con e-child\" data-id=\"502be21\" data-element_type=\"container\" data-e-type=\"container\">\n\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t<div class=\"elementor-element elementor-element-bdbfc2a e-con-full e-flex e-con e-parent\" data-id=\"bdbfc2a\" data-element_type=\"container\" data-e-type=\"container\" data-settings=\"{&quot;background_background&quot;:&quot;classic&quot;}\">\n\t\t<div class=\"elementor-element elementor-element-3c36af0 e-con-full e-flex e-con e-child\" data-id=\"3c36af0\" data-element_type=\"container\" data-e-type=\"container\">\n\t\t\t\t<div class=\"elementor-element elementor-element-af97a76 elementor-widget__width-inherit elementor-widget elementor-widget-text-editor\" data-id=\"af97a76\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>Qu\u00edmica Bioinorg\u00e2nica<\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-63960ee elementor-widget elementor-widget-text-editor\" data-id=\"63960ee\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>O estudo das intera\u00e7\u00f5es envolvendo complexos met\u00e1licos com macromol\u00e9culas biol\u00f3gicas \u00e9 de fundamental import\u00e2ncia para o entendimento do mecanismo de a\u00e7\u00e3o de metalodrogas, mecanismos regulat\u00f3rios, especia\u00e7\u00e3o qu\u00edmica de \u00edons met\u00e1licos em meio biol\u00f3gico, entre outros. M\u00e9todos modernos de c\u00e1lculo de estrutura eletr\u00f4nica em conjunto com t\u00e9cnicas modernas de simula\u00e7\u00e3o computacional vem sendo utilizadas em nosso grupo para o estudo de intera\u00e7\u00f5es envolvendo compostos de platina e rut\u00eanio (com propriedades antitumoral e\/ou fotof\u00edsica interessantes) com receptores biol\u00f3gicos.<\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t<div class=\"elementor-element elementor-element-0f60fcb e-con-full e-flex e-con e-child\" data-id=\"0f60fcb\" data-element_type=\"container\" data-e-type=\"container\">\n\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t<div class=\"elementor-element elementor-element-454a7d6 e-con-full e-flex e-con e-parent\" data-id=\"454a7d6\" data-element_type=\"container\" data-e-type=\"container\" data-settings=\"{&quot;background_background&quot;:&quot;classic&quot;}\">\n\t\t<div class=\"elementor-element elementor-element-111c687a e-flex e-con-boxed e-con e-child\" data-id=\"111c687a\" data-element_type=\"container\" data-e-type=\"container\">\n\t\t\t\t\t<div class=\"e-con-inner\">\n\t\t\t\t<div class=\"elementor-element elementor-element-319d55f elementor-widget elementor-widget-image\" data-id=\"319d55f\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"image.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t\t\t\t\t\t\t\t<a href=\"https:\/\/www.gov.br\/capes\/pt-br\" target=\"_blank\">\n\t\t\t\t\t\t\t<img decoding=\"async\" width=\"850\" height=\"848\" src=\"https:\/\/ecsmolab.qui.ufmg.br\/wp-content\/uploads\/2026\/03\/logo-original-fundo-claro.jpg\" class=\"attachment-full size-full wp-image-2394\" alt=\"\" srcset=\"https:\/\/ecsmolab.qui.ufmg.br\/wp-content\/uploads\/2026\/03\/logo-original-fundo-claro.jpg 850w, https:\/\/ecsmolab.qui.ufmg.br\/wp-content\/uploads\/2026\/03\/logo-original-fundo-claro-300x300.jpg 300w, https:\/\/ecsmolab.qui.ufmg.br\/wp-content\/uploads\/2026\/03\/logo-original-fundo-claro-150x150.jpg 150w, https:\/\/ecsmolab.qui.ufmg.br\/wp-content\/uploads\/2026\/03\/logo-original-fundo-claro-768x766.jpg 768w\" sizes=\"(max-width: 850px) 100vw, 850px\" \/>\t\t\t\t\t\t\t\t<\/a>\n\t\t\t\t\t\t\t\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t<div class=\"elementor-element elementor-element-37f55d3e e-flex e-con-boxed e-con e-child\" data-id=\"37f55d3e\" data-element_type=\"container\" data-e-type=\"container\">\n\t\t\t\t\t<div class=\"e-con-inner\">\n\t\t\t\t<div class=\"elementor-element elementor-element-67801fa3 elementor-widget elementor-widget-image\" data-id=\"67801fa3\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"image.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t\t\t\t\t\t\t\t<a href=\"https:\/\/www.gov.br\/cnpq\/pt-br\" target=\"_blank\">\n\t\t\t\t\t\t\t<img decoding=\"async\" width=\"2306\" height=\"710\" src=\"https:\/\/ecsmolab.qui.ufmg.br\/wp-content\/uploads\/2026\/03\/CNPq_v2017_rgb.jpg\" class=\"attachment-full size-full wp-image-2395\" alt=\"\" srcset=\"https:\/\/ecsmolab.qui.ufmg.br\/wp-content\/uploads\/2026\/03\/CNPq_v2017_rgb.jpg 2306w, https:\/\/ecsmolab.qui.ufmg.br\/wp-content\/uploads\/2026\/03\/CNPq_v2017_rgb-300x92.jpg 300w, https:\/\/ecsmolab.qui.ufmg.br\/wp-content\/uploads\/2026\/03\/CNPq_v2017_rgb-1024x315.jpg 1024w, https:\/\/ecsmolab.qui.ufmg.br\/wp-content\/uploads\/2026\/03\/CNPq_v2017_rgb-768x236.jpg 768w, https:\/\/ecsmolab.qui.ufmg.br\/wp-content\/uploads\/2026\/03\/CNPq_v2017_rgb-1536x473.jpg 1536w, https:\/\/ecsmolab.qui.ufmg.br\/wp-content\/uploads\/2026\/03\/CNPq_v2017_rgb-2048x631.jpg 2048w\" sizes=\"(max-width: 2306px) 100vw, 2306px\" \/>\t\t\t\t\t\t\t\t<\/a>\n\t\t\t\t\t\t\t\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t<div class=\"elementor-element elementor-element-2276a43 e-con-full e-flex e-con e-child\" data-id=\"2276a43\" data-element_type=\"container\" data-e-type=\"container\">\n\t\t\t\t<div class=\"elementor-element elementor-element-a57fd94 elementor-widget elementor-widget-image\" data-id=\"a57fd94\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"image.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t\t\t\t\t\t\t\t<a href=\"https:\/\/fapemig.br\/\" target=\"_blank\">\n\t\t\t\t\t\t\t<img loading=\"lazy\" decoding=\"async\" width=\"453\" height=\"371\" src=\"https:\/\/ecsmolab.qui.ufmg.br\/wp-content\/uploads\/2026\/03\/fapemig.jpg\" class=\"attachment-full size-full wp-image-2727\" alt=\"\" srcset=\"https:\/\/ecsmolab.qui.ufmg.br\/wp-content\/uploads\/2026\/03\/fapemig.jpg 453w, https:\/\/ecsmolab.qui.ufmg.br\/wp-content\/uploads\/2026\/03\/fapemig-300x246.jpg 300w\" sizes=\"(max-width: 453px) 100vw, 453px\" \/>\t\t\t\t\t\t\t\t<\/a>\n\t\t\t\t\t\t\t\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t<div class=\"elementor-element elementor-element-415520e e-flex e-con-boxed e-con e-child\" data-id=\"415520e\" data-element_type=\"container\" data-e-type=\"container\">\n\t\t\t\t\t<div class=\"e-con-inner\">\n\t\t\t\t<div class=\"elementor-element elementor-element-33e607ce elementor-widget elementor-widget-image\" data-id=\"33e607ce\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"image.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t\t\t\t\t\t\t\t<a href=\"https:\/\/www.qui.ufmg.br\/\" target=\"_blank\">\n\t\t\t\t\t\t\t<img loading=\"lazy\" decoding=\"async\" width=\"2560\" height=\"1184\" src=\"https:\/\/ecsmolab.qui.ufmg.br\/wp-content\/uploads\/2026\/03\/logo-simples-DEP-QUIMICA-UFMG-rgb-scaled.jpg\" class=\"attachment-full size-full wp-image-2389\" alt=\"\" srcset=\"https:\/\/ecsmolab.qui.ufmg.br\/wp-content\/uploads\/2026\/03\/logo-simples-DEP-QUIMICA-UFMG-rgb-scaled.jpg 2560w, https:\/\/ecsmolab.qui.ufmg.br\/wp-content\/uploads\/2026\/03\/logo-simples-DEP-QUIMICA-UFMG-rgb-300x139.jpg 300w, https:\/\/ecsmolab.qui.ufmg.br\/wp-content\/uploads\/2026\/03\/logo-simples-DEP-QUIMICA-UFMG-rgb-1024x474.jpg 1024w, https:\/\/ecsmolab.qui.ufmg.br\/wp-content\/uploads\/2026\/03\/logo-simples-DEP-QUIMICA-UFMG-rgb-768x355.jpg 768w, https:\/\/ecsmolab.qui.ufmg.br\/wp-content\/uploads\/2026\/03\/logo-simples-DEP-QUIMICA-UFMG-rgb-1536x710.jpg 1536w, https:\/\/ecsmolab.qui.ufmg.br\/wp-content\/uploads\/2026\/03\/logo-simples-DEP-QUIMICA-UFMG-rgb-2048x947.jpg 2048w\" sizes=\"(max-width: 2560px) 100vw, 2560px\" \/>\t\t\t\t\t\t\t\t<\/a>\n\t\t\t\t\t\t\t\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t<div class=\"elementor-element elementor-element-def64a8 e-flex e-con-boxed e-con e-child\" data-id=\"def64a8\" data-element_type=\"container\" data-e-type=\"container\">\n\t\t\t\t\t<div class=\"e-con-inner\">\n\t\t\t\t<div class=\"elementor-element elementor-element-396229cd elementor-widget elementor-widget-image\" data-id=\"396229cd\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"image.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t\t\t\t\t\t\t\t<a href=\"https:\/\/www.ppg.qui.ufmg.br\/\" target=\"_blank\">\n\t\t\t\t\t\t\t<img loading=\"lazy\" decoding=\"async\" width=\"464\" height=\"482\" src=\"https:\/\/ecsmolab.qui.ufmg.br\/wp-content\/uploads\/2026\/03\/ppgqui-ufmg-logo-2.jpg\" class=\"attachment-full size-full wp-image-2390\" alt=\"\" srcset=\"https:\/\/ecsmolab.qui.ufmg.br\/wp-content\/uploads\/2026\/03\/ppgqui-ufmg-logo-2.jpg 464w, https:\/\/ecsmolab.qui.ufmg.br\/wp-content\/uploads\/2026\/03\/ppgqui-ufmg-logo-2-289x300.jpg 289w\" sizes=\"(max-width: 464px) 100vw, 464px\" \/>\t\t\t\t\t\t\t\t<\/a>\n\t\t\t\t\t\t\t\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t<div class=\"elementor-element elementor-element-2197a90b e-flex e-con-boxed e-con e-child\" data-id=\"2197a90b\" data-element_type=\"container\" data-e-type=\"container\">\n\t\t\t\t\t<div class=\"e-con-inner\">\n\t\t\t\t<div class=\"elementor-element elementor-element-736222e9 elementor-widget elementor-widget-image\" data-id=\"736222e9\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"image.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t\t\t\t\t\t\t\t<a href=\"https:\/\/www.ufmg.br\/\" target=\"_blank\">\n\t\t\t\t\t\t\t<img loading=\"lazy\" decoding=\"async\" width=\"431\" height=\"231\" src=\"https:\/\/ecsmolab.qui.ufmg.br\/wp-content\/uploads\/2026\/03\/principal_completa_ufmg.jpg\" class=\"attachment-full size-full wp-image-2388\" alt=\"\" srcset=\"https:\/\/ecsmolab.qui.ufmg.br\/wp-content\/uploads\/2026\/03\/principal_completa_ufmg.jpg 431w, https:\/\/ecsmolab.qui.ufmg.br\/wp-content\/uploads\/2026\/03\/principal_completa_ufmg-300x161.jpg 300w\" sizes=\"(max-width: 431px) 100vw, 431px\" \/>\t\t\t\t\t\t\t\t<\/a>\n\t\t\t\t\t\t\t\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t<div class=\"elementor-element elementor-element-76edce93 e-con-full e-flex e-con e-parent\" data-id=\"76edce93\" data-element_type=\"container\" data-e-type=\"container\" data-settings=\"{&quot;background_background&quot;:&quot;gradient&quot;}\">\n\t\t<div class=\"elementor-element elementor-element-50a4c28b e-con-full e-flex e-con e-child\" data-id=\"50a4c28b\" data-element_type=\"container\" data-e-type=\"container\">\n\t\t\t\t<div class=\"elementor-element elementor-element-6abca28d elementor-widget__width-inherit elementor-widget elementor-widget-text-editor\" data-id=\"6abca28d\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p style=\"text-align: left;\">\u00a9 2026 Laborat\u00f3rio de Estudos Computacionais em Sistemas Moleculares. Universidade Federal de Minas Gerais.<\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t","protected":false},"excerpt":{"rendered":"<p>Laborat\u00f3rio de Estudos Computacionais em Sistemas Moleculares Pesquisa Publica\u00e7\u00f5es Pessoal Membros Atuais Membros Anteriores Downloads Programa kIC Fotos Contatos X Pesquisa Cat\u00e1lise Enzim\u00e1tica e Compostos Biomim\u00e9ticos O desenvolvimento de catalisadores eficientes para a ativa\u00e7\u00e3o das liga\u00e7\u00f5es C-H de alcanos, como na convers\u00e3o de metano em metanol, em condi\u00e7\u00f5es de rea\u00e7\u00e3o brandas, tornou-se objeto de grande [&hellip;]<\/p>\n","protected":false},"author":5,"featured_media":0,"parent":0,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"elementor_canvas","meta":{"iawp_total_views":76,"footnotes":""},"class_list":["post-2104","page","type-page","status-publish","hentry"],"_links":{"self":[{"href":"https:\/\/ecsmolab.qui.ufmg.br\/index.php\/wp-json\/wp\/v2\/pages\/2104","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/ecsmolab.qui.ufmg.br\/index.php\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/ecsmolab.qui.ufmg.br\/index.php\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/ecsmolab.qui.ufmg.br\/index.php\/wp-json\/wp\/v2\/users\/5"}],"replies":[{"embeddable":true,"href":"https:\/\/ecsmolab.qui.ufmg.br\/index.php\/wp-json\/wp\/v2\/comments?post=2104"}],"version-history":[{"count":46,"href":"https:\/\/ecsmolab.qui.ufmg.br\/index.php\/wp-json\/wp\/v2\/pages\/2104\/revisions"}],"predecessor-version":[{"id":2775,"href":"https:\/\/ecsmolab.qui.ufmg.br\/index.php\/wp-json\/wp\/v2\/pages\/2104\/revisions\/2775"}],"wp:attachment":[{"href":"https:\/\/ecsmolab.qui.ufmg.br\/index.php\/wp-json\/wp\/v2\/media?parent=2104"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}