A simple method for the fast calculation of charge redistribution of solutes in an implicit solvent model

Author(s)

Dias‚ LG ; Shimizu‚ K. ; Farah‚ JPS ; Chaimovich‚ H.

• Document type: Journal article
• Source: Chemical Physics; v. 282, n. 2, p. 237-243, 2002.

Abstract

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)

• FAPESP's process: 98/10066-7 - Chemical and biological reactivity in interfaces
• Grantee: Hernan Chaimovich Guralnik
• Support Opportunities: Research Projects - Thematic Grants
• FAPESP's process: 99/00011-3 - Calculations of solvatation of intermediate and complex reagents activated by hydrolysis reactions
• Grantee: Karina Shimizu
• Support Opportunities: Scholarships in Brazil - Master