Detalhes bibliográficos
| Ano de defesa: |
2011 |
| Autor(a) principal: |
Adriano Júnior, Luizmar
 |
| Orientador(a): |
Fonseca, Tertius Lima da
|
| Banca de defesa: |
Fonseca, Tertius Lima da,
Chaudhuri, Puspitapallab,
Maia, Lauro June Queiroz |
| Tipo de documento: |
Dissertação
|
| Tipo de acesso: |
Acesso aberto |
| Idioma: |
por |
| Instituição de defesa: |
Universidade Federal de Goiás
|
| Programa de Pós-Graduação: |
Programa de Pós-graduação em Física (IF)
|
| Departamento: |
Instituto de Física - IF (RG)
|
| País: |
Brasil
|
| Palavras-chave em Português: |
|
| Palavras-chave em Inglês: |
|
| Área do conhecimento CNPq: |
|
| Link de acesso: |
http://repositorio.bc.ufg.br/tede/handle/tede/3583
|
Resumo: |
In this work we study the dipole moment, linear polarizability and first hiperpolarizability of 09cis, 11cis, 13cis and all-trans retinal derivatives in the gaseous phase and in different solvents. The solvent effects were modelled using the sequential Quantum Mechanics/Molecular Mechanics – S-QM/MM – methodology and the electric properties were calculated numerically with the finite field method. We use an average solvent electrostatic configuration – ASEC – to obtain the same statistical average with just one quantum mechanics calculation, instead of performing several quantum mechanics calculations for each one of the configurations of liquid. The second-order Møller–Plesset perturbation theory – MP2 – were used to describe the electronic structure. Our results show that the presence of the solvent increases the first hyperpolarizability of molecules of retinal [retinoic acid] by 17%-120% [5%-65%] when compared with corresponding gas phase results. It is found, in addition, that the dipole moment and the first hyperpolarizability are particularly affected by changes in the polarity and nature of solvent. A comparative analysis between cis and trans retinal derivatives shows that the isomerization effects have a marked influence on both the dipole moment and the average first hyperpolarizability. |
