Modelos contínuos do solvente: fundamentos Continuum solvation models: fundamentals
<abstract language="eng">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...
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| Format: | Article |
| Language: | English |
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Sociedade Brasileira de Química
2006-06-01
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| Series: | Química Nova |
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| Online Access: | http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422006000300023 |
| _version_ | 1811274613616803840 |
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| author | Josefredo R. Pliego Jr |
| author_facet | Josefredo R. Pliego Jr |
| author_sort | Josefredo R. Pliego Jr |
| collection | DOAJ |
| description | <abstract language="eng">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. |
| first_indexed | 2024-04-12T23:22:16Z |
| format | Article |
| id | doaj.art-0b199ae325b04ef181f497f6382daac7 |
| institution | Directory Open Access Journal |
| issn | 0100-4042 1678-7064 |
| language | English |
| last_indexed | 2024-04-12T23:22:16Z |
| publishDate | 2006-06-01 |
| publisher | Sociedade Brasileira de Química |
| record_format | Article |
| series | Química Nova |
| spelling | doaj.art-0b199ae325b04ef181f497f6382daac72022-12-22T03:12:29ZengSociedade Brasileira de QuímicaQuímica Nova0100-40421678-70642006-06-0129353554210.1590/S0100-40422006000300023Modelos contínuos do solvente: fundamentos Continuum solvation models: fundamentalsJosefredo R. Pliego Jr<abstract language="eng">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.http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422006000300023solvent effectcomputational chemistrycontinuum model |
| spellingShingle | Josefredo R. Pliego Jr Modelos contínuos do solvente: fundamentos Continuum solvation models: fundamentals Química Nova solvent effect computational chemistry continuum model |
| title | Modelos contínuos do solvente: fundamentos Continuum solvation models: fundamentals |
| title_full | Modelos contínuos do solvente: fundamentos Continuum solvation models: fundamentals |
| title_fullStr | Modelos contínuos do solvente: fundamentos Continuum solvation models: fundamentals |
| title_full_unstemmed | Modelos contínuos do solvente: fundamentos Continuum solvation models: fundamentals |
| title_short | Modelos contínuos do solvente: fundamentos Continuum solvation models: fundamentals |
| title_sort | modelos continuos do solvente fundamentos continuum solvation models fundamentals |
| topic | solvent effect computational chemistry continuum model |
| url | http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422006000300023 |
| work_keys_str_mv | AT josefredorpliegojr modeloscontinuosdosolventefundamentoscontinuumsolvationmodelsfundamentals |