Estudo teórico do estado iônico da molécula do 1,1,1-triflúor-2cloroetano (HCFC-133a)

• Ano de defesa: 2018
• Autor(a) principal: Lima, Thayana Maria Lopes de
• Tipo de documento: Dissertação
• Tipo de acesso: Acesso aberto
• Idioma: por
• Instituição de defesa: Universidade Federal da Paraíba; Brasil; Química; Programa de Pós-Graduação em Química; UFPB
• Palavras-chave em Português: HCFC-133a; Estado iônico; Métodos multiconfiguracionais; CNPQ::CIENCIAS EXATAS E DA TERRA::QUIMICA
• Link de acesso: https://repositorio.ufpb.br/jspui/handle/123456789/14064

In this work the ion-pair state of HCFC-133a is studied, and it has been characterized for the first time. Its existence arises as a consequence of previous results obtained for the CH3Cl molecule. Such state can be described as a H-bonded ion pair. Among the studied properties one has suggested photochemical pathways leading to its formation, dipole moment, charge-separation, stabilization energy and structure. These properties have been studied at the following multiconfigurational levels: MCSCF, MR-CISD and MR-CISD+Q. Basis set effects have also been taken into account. The obtained results indicate great similarity between the ionic states of HCFC-133a and CH3Cl. However, the stabilization energy of the former is 1,1eV smaller than that of the latter, which can be explained by the large rearrangement of the [CF3CH2]+cation.