ELECTROSTATIC INTERACTIONS IN ALIPHATIC DICARBOXYLIC-ACIDS - A COMPUTATIONAL ROUTE TO THE DETERMINATION OF PK(A) SHIFTS

Authors
RAJASEKARAN E JAYARAM B HONIG B
Citation
E. Rajasekaran et al., ELECTROSTATIC INTERACTIONS IN ALIPHATIC DICARBOXYLIC-ACIDS - A COMPUTATIONAL ROUTE TO THE DETERMINATION OF PK(A) SHIFTS, Journal of the American Chemical Society, 116(18), 1994, pp. 8238-8240
Citations number
29
Categorie Soggetti
Chemistry
Journal title
Journal of the American Chemical Society → ACNP
ISSN journal
00027863
Volume
116
Issue
18
Year of publication
1994
Pages
8238 - 8240
Database
ISI
SICI code
0002-7863(1994)116:18<8238:EIIAD->2.0.ZU;2-T
Abstract
pK(a) shift calculations on a series of dibasic aliphatic dicarboxylic acids are reported. The structures of the molecules are determined wi th the MM2 force field, and pK, shifts are evaluated using the finite difference Poisson-Boltzmann methodology. Both the structures generate d and the pK, shifts calculated solely via computer modeling a priori are in good agreement with experiment.