Premium
Ab initio study of the structures of polythionylphosphazene molecular mimics with H, Cl, and CH 3 side groups: 3‐21 G * and 6‐31 G * Basis sets comparison
Author(s) -
Lagowski J. B.,
Jaeger R.
Publication year - 1995
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560530308
Subject(s) - chemistry , basis set , ab initio , molecular orbital , computational chemistry , dipole , basis (linear algebra) , molecule , crystallography , organic chemistry , density functional theory , geometry , mathematics
The stable structures of substituted polythionylphosphazene single chains have been modeled with small molecular compounds consisting of one repeat unit of the polymer. The geometrical parameters of the nonplanar “ trans ‐ cis ” conformations of these molecular models are obtained using the ab initio molecular orbital theory. The substituents studies include hydrogen and chlorine atoms and methyl groups. Two basis sets, 3‐21 G * and 6‐31 G *, were used in the computations. We have found a very good agreement between the molecular geometries obtained from the two basis sets computations for the methyl‐substituted model compounds. The agreement is not as good for the hydrogenated and especially for the chlorinated model compounds. The comparison seems to indicate that the 6‐31 G * is an essential basis set for the chlorinated compounds. The magnitude of the total dipole moments for these compounds ranges between 3.7 and 7.9 Debye. © 1995 John Wiley & Sons, Inc.