Conformation and bonding: theoretical studies on conformational effects and Lewis pair stability
Autor(a) principal: | |
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Data de Publicação: | 2021 |
Tipo de documento: | Tese |
Idioma: | eng |
Título da fonte: | Repositório Institucional da UFLA |
Texto Completo: | http://repositorio.ufla.br/jspui/handle/1/48745 |
Resumo: | This thesis consists of a collection of density functional theory investigations on conformational effects and bonding mechanism in halogenated model systems. First, thorough analyses of the physical forces underlying the gauche effect and the rotational barriers of 1,2-disubstituted ethanes have been performed. Then, the trends in bond strength of archetypal donor–acceptor Lewis pairs have been systematically evaluated. The main purpose is to obtain physically meaningful rationales to explain the studied chemical phenomena. The detailed analyses presented herein shed light on often overlooked quantum chemical effects behind the observed conformational preferences and bonding strengths. It is expected that the fundamental insights provided in this thesis will be a step towards a more comprehensive understanding of the effect of halogen atoms on the structure and bonding of organic and inorganic compounds, which could be extended to rationalize, predict, and tune the properties of more complex molecular systems. |
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Conformation and bonding: theoretical studies on conformational effects and Lewis pair stabilityConformação e ligação: estudos teóricos sobre efeitos conformacionais e estabilidade de pares de LewisTeoria de ligaçãoAnálise conformacionalTeoria do funcional de densidadeHalogêniosPares de LewisBond theoryConformational analysisDensity functional theoryHalogensLewis pairsQuímicaThis thesis consists of a collection of density functional theory investigations on conformational effects and bonding mechanism in halogenated model systems. First, thorough analyses of the physical forces underlying the gauche effect and the rotational barriers of 1,2-disubstituted ethanes have been performed. Then, the trends in bond strength of archetypal donor–acceptor Lewis pairs have been systematically evaluated. The main purpose is to obtain physically meaningful rationales to explain the studied chemical phenomena. The detailed analyses presented herein shed light on often overlooked quantum chemical effects behind the observed conformational preferences and bonding strengths. It is expected that the fundamental insights provided in this thesis will be a step towards a more comprehensive understanding of the effect of halogen atoms on the structure and bonding of organic and inorganic compounds, which could be extended to rationalize, predict, and tune the properties of more complex molecular systems.Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)Esta tese consiste em uma coleção de estudos usando a teoria do funcional de densidade em efeitos conformacionais e mecanismo de ligação de sistemas modelo halogenados. Em primeiro lugar, análises detalhadas das forças físicas subjacentes ao efeito gauche e a barreira rotacional de etanos 1,2-dissubstituídos são realizadas. Em seguida, as tendências de força de ligação de pares doadores–aceptores de Lewis arquetípicos são sistematicamente avaliadas. O principal objetivo é obter fundamentação física relevante para explicar os fenômenos químicos estudados. As análises detalhadas apresentadas apontam efeitos quânticos frequentemente negligenciados por trás das preferências conformacionais e forças de ligação observadas. Espera-se que os conhecimentos fundamentais obtidos nesta tese constituam um passo importante para o melhor entendimento do efeito de átomos de halogênio na estrutura e ligação de compostos orgânicos e inorgânicos, o qual poderia ser estendido para racionalizar, predizer e aperfeiçoar as propriedades de sistemas moleculares mais complexos.Universidade Federal de LavrasPrograma de Pós-Graduação em AgroquímicaUFLAbrasilDepartamento de QuímicaFreitas, Matheus Puggina deGuerra, Célia FonsecaHamlin, Trevor A.Grossmann, Tom N.Geerke, Daan P.Poater, JordiSzatylowicz, HalinaRamalho, Teodorico de CastroSilva, Daniela Rodrigues2021-12-29T16:37:51Z2021-12-29T16:37:51Z2021-12-292021-11-22info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/doctoralThesisapplication/pdfSILVA, D. R. Conformation and bonding: theoretical studies on conformational effects and Lewis pair stability. 2021. 139 p. Tese (Doutorado em Agroquímica) – Universidade Federal de Lavras, Lavras, 2021.http://repositorio.ufla.br/jspui/handle/1/48745enginfo:eu-repo/semantics/openAccessreponame:Repositório Institucional da UFLAinstname:Universidade Federal de Lavras (UFLA)instacron:UFLA2021-12-29T16:37:51Zoai:localhost:1/48745Repositório InstitucionalPUBhttp://repositorio.ufla.br/oai/requestnivaldo@ufla.br || repositorio.biblioteca@ufla.bropendoar:2021-12-29T16:37:51Repositório Institucional da UFLA - Universidade Federal de Lavras (UFLA)false |
dc.title.none.fl_str_mv |
Conformation and bonding: theoretical studies on conformational effects and Lewis pair stability Conformação e ligação: estudos teóricos sobre efeitos conformacionais e estabilidade de pares de Lewis |
title |
Conformation and bonding: theoretical studies on conformational effects and Lewis pair stability |
spellingShingle |
Conformation and bonding: theoretical studies on conformational effects and Lewis pair stability Silva, Daniela Rodrigues Teoria de ligação Análise conformacional Teoria do funcional de densidade Halogênios Pares de Lewis Bond theory Conformational analysis Density functional theory Halogens Lewis pairs Química |
title_short |
Conformation and bonding: theoretical studies on conformational effects and Lewis pair stability |
title_full |
Conformation and bonding: theoretical studies on conformational effects and Lewis pair stability |
title_fullStr |
Conformation and bonding: theoretical studies on conformational effects and Lewis pair stability |
title_full_unstemmed |
Conformation and bonding: theoretical studies on conformational effects and Lewis pair stability |
title_sort |
Conformation and bonding: theoretical studies on conformational effects and Lewis pair stability |
author |
Silva, Daniela Rodrigues |
author_facet |
Silva, Daniela Rodrigues |
author_role |
author |
dc.contributor.none.fl_str_mv |
Freitas, Matheus Puggina de Guerra, Célia Fonseca Hamlin, Trevor A. Grossmann, Tom N. Geerke, Daan P. Poater, Jordi Szatylowicz, Halina Ramalho, Teodorico de Castro |
dc.contributor.author.fl_str_mv |
Silva, Daniela Rodrigues |
dc.subject.por.fl_str_mv |
Teoria de ligação Análise conformacional Teoria do funcional de densidade Halogênios Pares de Lewis Bond theory Conformational analysis Density functional theory Halogens Lewis pairs Química |
topic |
Teoria de ligação Análise conformacional Teoria do funcional de densidade Halogênios Pares de Lewis Bond theory Conformational analysis Density functional theory Halogens Lewis pairs Química |
description |
This thesis consists of a collection of density functional theory investigations on conformational effects and bonding mechanism in halogenated model systems. First, thorough analyses of the physical forces underlying the gauche effect and the rotational barriers of 1,2-disubstituted ethanes have been performed. Then, the trends in bond strength of archetypal donor–acceptor Lewis pairs have been systematically evaluated. The main purpose is to obtain physically meaningful rationales to explain the studied chemical phenomena. The detailed analyses presented herein shed light on often overlooked quantum chemical effects behind the observed conformational preferences and bonding strengths. It is expected that the fundamental insights provided in this thesis will be a step towards a more comprehensive understanding of the effect of halogen atoms on the structure and bonding of organic and inorganic compounds, which could be extended to rationalize, predict, and tune the properties of more complex molecular systems. |
publishDate |
2021 |
dc.date.none.fl_str_mv |
2021-12-29T16:37:51Z 2021-12-29T16:37:51Z 2021-12-29 2021-11-22 |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/doctoralThesis |
format |
doctoralThesis |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
SILVA, D. R. Conformation and bonding: theoretical studies on conformational effects and Lewis pair stability. 2021. 139 p. Tese (Doutorado em Agroquímica) – Universidade Federal de Lavras, Lavras, 2021. http://repositorio.ufla.br/jspui/handle/1/48745 |
identifier_str_mv |
SILVA, D. R. Conformation and bonding: theoretical studies on conformational effects and Lewis pair stability. 2021. 139 p. Tese (Doutorado em Agroquímica) – Universidade Federal de Lavras, Lavras, 2021. |
url |
http://repositorio.ufla.br/jspui/handle/1/48745 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
application/pdf |
dc.publisher.none.fl_str_mv |
Universidade Federal de Lavras Programa de Pós-Graduação em Agroquímica UFLA brasil Departamento de Química |
publisher.none.fl_str_mv |
Universidade Federal de Lavras Programa de Pós-Graduação em Agroquímica UFLA brasil Departamento de Química |
dc.source.none.fl_str_mv |
reponame:Repositório Institucional da UFLA instname:Universidade Federal de Lavras (UFLA) instacron:UFLA |
instname_str |
Universidade Federal de Lavras (UFLA) |
instacron_str |
UFLA |
institution |
UFLA |
reponame_str |
Repositório Institucional da UFLA |
collection |
Repositório Institucional da UFLA |
repository.name.fl_str_mv |
Repositório Institucional da UFLA - Universidade Federal de Lavras (UFLA) |
repository.mail.fl_str_mv |
nivaldo@ufla.br || repositorio.biblioteca@ufla.br |
_version_ |
1784549959168688128 |