| Journal: | Quimica nova |
| Database: | PERIÓDICA |
| System number: | 000313341 |
| ISSN: | 0100-4042 |
| Authors: | Pliego-Junior, Josefredo R1 |
| Institutions: | 1Universidade Federal de Santa Catarina, Departamento de Quimica, Florianopolis, Santa Catarina. Brasil |
| Year: | 2006 |
| Season: | Jun |
| Volumen: | 29 |
| Number: | 3 |
| Pages: | 535-542 |
| Country: | Brasil |
| Language: | Portugués |
| Document type: | Artículo |
| Approach: | Analítico, descriptivo |
| English abstract | Continuum solvation models are nowadays widely used in the modeling of solvent effects and the range of applications goes from the calculation of partition coefficients to chemical reactions in solution. The present work presents a detailed explanation of the physical foundations of continuum models. We discuss the polarization of a dielectric and its representation through the volume and surface polarization charges. The Poisson equation for a dielectric was obtained and we have also derived and discuss the apparent surface charge method and its application for free energy of solvation calculations |
| Disciplines: | Química |
| Keyword: | Fisicoquímica y química teórica, Efecto del solvente, Química computacional, Modelos continuos |
| Keyword: | Chemistry, Physical and theoretical chemistry, Solvent effect, Computational chemistry, Continuum models |
| Full text: | Texto completo (Ver HTML) |
