ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
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, 3-21G* and 6-31G*, 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 6-31G* 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.
Additional Material:
7 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560530308
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