Conformation and bonding: theoretical studies on conformational effects and Lewis pair stability

• Ano de defesa: 2021
• Autor(a) principal: Silva, Daniela Rodrigues
• Tipo de documento: Tese
• Tipo de acesso: Acesso aberto
• Idioma: eng
• Instituição de defesa: Universidade Federal de Lavras; Programa de Pós-Graduação em Agroquímica; UFLA; brasil; Departamento de Química
• Palavras-chave em Português: 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
• Link de acesso: http://repositorio.ufla.br/jspui/handle/1/48745

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.