This website uses cookies so that we can provide you with the best user experience possible. Cookie information is stored in your browser and performs functions such as recognising you when you return to our website and helping our team to understand which sections of the website you find most interesting and useful.
Detalhes da Produção
| Tipo | Artigo Publicado |
| Grupo | Produção Bibliográfica |
| Descrição | Alves, Leonardo F. ; Gargano, Ricardo ; ALCANFOR, S. K. B. ; Romeiro, Luiz A.S. ; Martins, João B.L.. A chromophoric study of 2-ethylhexyl p-methoxycinnamate. Chemical Physics Letters (Print), v. 516, p. 162-165, 2011. |
| Autor | Silvia Keli de Barros Alcanfor |
| Ano | 2011 |
Informações Complementares
| Ano do artigo | 2011 |
| Descricão e Informacões Adicionais | Abstract Ultraviolet absorption spectra of 2-ethylhexyl p-methoxycinnamate have been recorded in different solvents and calculated using the time dependent density functional theory. The calculations were performed with the aid of B3LYP, PBE1PBE, M06, and PBEPBE functionals and 6-31+G(2d) basis set. The geometries were initially optimized using PM5 semiempirical method for the conformational search. The calculations of excited states were carried out using the time dependent with IEF-PCM solvent reaction field method. The experimental data were obtained in the wavelength range from 200 to 400nm using 10 different solvents. The TD-PBE1PBE method shows the best agreement to the experimental results. |
| Divulgacão Científica | NAO |
| DOI | 10.1016/j.cplett.2011.09.078 |
| Homepage do Trabalho | [doi:10.1016/j.cplett.2011.09.078] |
| Idioma | Inglês |
| ISSN | 00092614 |
| Meio de Divulgação | MEIO_DIGITAL |
| Natureza | COMPLETO |
| Página Final | 165 |
| Página Inicial | 162 |
| Relevância | NAO |
| Título do Artigo | A chromophoric study of 2-ethylhexyl p-methoxycinnamate |
| Título do Períodico ou Revista | Chemical Physics Letters (Print) |
| Volume | 516 |