MODELIZATION OF SATURATED CARBONYL-COMPOUNDS - A MOLECULAR MECHANICS CALCULATION WITH VARIABLE SOLVATION PARAMETER

Authors
COSSEBARBI A
Citation
A. Cossebarbi, MODELIZATION OF SATURATED CARBONYL-COMPOUNDS - A MOLECULAR MECHANICS CALCULATION WITH VARIABLE SOLVATION PARAMETER, Comptes rendus de l'Academie des sciences. Serie II. Mecanique, physique, chimie, astronomie, 318(4), 1994, pp. 461-466
Citations number
21
Categorie Soggetti
Multidisciplinary Sciences
Journal title
Comptes rendus de l'Academie des sciences. Serie II. Mecanique, physique, chimie, astronomie → ACNP
ISSN journal
12518069
Volume
318
Issue
4
Year of publication
1994
Part
1
Pages
461 - 466
Database
ISI
SICI code
1251-8069(1994)318:4<461:MOSC-A>2.0.ZU;2-U
Abstract
This study deals with an adjustment of the MM2 force field, in order t o take account of the solvent implicitly. The van der Waals function i s modified, not analytically, but in the attraction/repulsion ratio. A variable solvation parameter weights the London dispersion energies, increasing them for atoms located far from each other. The model is su ccessfully tested on two examples taken from results of IR spectroscop y for saturated aliphatic ketones.