STUDY OF HYDROGEN-BONDING ABILITY OF ORGANIC-MOLECULES USING ELECTROSTATIC POTENTIAL AND ELECTRIC-FIELD MAPPING - ROLE OF HYBRIDIZATION DISPLACEMENT CHARGE
C. Santhosh et al., STUDY OF HYDROGEN-BONDING ABILITY OF ORGANIC-MOLECULES USING ELECTROSTATIC POTENTIAL AND ELECTRIC-FIELD MAPPING - ROLE OF HYBRIDIZATION DISPLACEMENT CHARGE, Indian Journal of Pure & Applied Physics, 36(5), 1998, pp. 264-272
Molecular electrostatic potential (MEP) and molecular electric field (
MEF) maps of certain organic compounds were studied using optimised Hy
bridization Displacement Charge (HDC)-corrected Lowdin charges and Mul
liken charges obtained using the Modified Neglect of Diatomic Differen
tial Overlap (MNDO) method. The MEP minimum values computed by distrib
uting the optimised HDC- corrected Lowdin charges according to the for
ms of squares of the corresponding valence s Slater atomic orbitals co
ntinuously in three dimensions were found to correlate linearly with t
heir hydrogen bond accepting and donating abilities. The average MEF v
alues near the appropriate sites on the van der Waals surfaces of the
molecules were also found to correlate linearly with their hydrogen bo
nd accepting abilities of molecules. Further, the MEP and MEF values c
omputed using optimised HDC-corrected Lowdin charges were found to pro
vide much better linear correlations with the observed hydrogen bond f
orming abilities of the molecules than those obtained using Mulliken c
harges.