| Texto completo | |
| Autor(es): |
Dias‚ LG
;
Shimizu‚ K.
;
Farah‚ JPS
;
Chaimovich‚ H.
Número total de Autores: 4
|
| Tipo de documento: | Artigo Científico |
| Fonte: | Chemical Physics; v. 282, n. 2, p. 237-243, 2002. |
| Resumo | |
We propose and demonstrate the usefulness of a method, defined as generalized Born electronegativity equalization method (GBEEM) to estimate solvent-induced charge redistribution. The charges obtained by GBEEM, in a representative series of small organic molecules, were compared to PM3-CM1 charges in vacuum and in water. Linear regressions with appropriate correlation coefficients and standard deviations between GBEEM and PM3-CM1 methods were obtained (R = 0.94, SD = 0.15, F-test = 234, N = 32, in vacuum; R = 0.94, SD = 0.16, F-test = 218, N = 29, in water). In order to test the GBEEM response when intermolecular interactions are involved we calculated a water dimer in dielectric water using both GBEEM and PM3-CM1 and the results were similar. Hence, the method developed here is comparable to established calculation methods. (C) 2002 Elsevier Science B.V. All rights reserved. (AU) | |
| Processo FAPESP: | 98/10066-7 - Reatividade química e biológica em interfaces |
| Beneficiário: | Hernan Chaimovich Guralnik |
| Modalidade de apoio: | Auxílio à Pesquisa - Temático |
| Processo FAPESP: | 99/00011-3 - Cálculos de solvatação de reagentes, intermediários e complexos ativados de reações de hidrólise |
| Beneficiário: | Karina Shimizu |
| Modalidade de apoio: | Bolsas no Brasil - Mestrado |