Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 1997-10-15

Vibrational analysis of substituted benzonitriles. II. Transferability of force constants--the case of dicyanobenzenes.

A P Kumar, G R Rao

Index: Spectrochim. Acta. A. Mol. Biomol. Spectrosc. 53A(12) , 2033-9, (1997)

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Abstract

A zero-order normal coordinate analysis was made for p-, m- and o-dicyanobenzenes and their deuterated isomers by transferring the force constants from Part I. The observed and calculated frequencies agree with an average error of 18.7 cm-1, demonstrating the transferability of the force field obtained in Part 1. On the basis of the calculated potential energy distributions and eigen vectors, several assignments suggested by earlier workers have been revised.