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

Vibrational analysis of substituted benzonitriles. III. Transferability of force constants--the case of some halogeno-, methoxy- and nitro-benzonitriles.

A P Kumar, G R Rao

Index: Spectrochim. Acta. A. Mol. Biomol. Spectrosc. 53A(12) , 2041-8, (1997)

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Abstract

A zero-order normal coordinate analysis of both the in-plane and out-of-plane vibrations was made for 2-chloro, 6-fluorobenzonitrile, s-trichlorobenzonitrile, p- and m-methoxybenzonitriles and m-nitrobenzonitrile, transferring the force constants from our earlier work. The observed and calculated frequencies agree with an average error of 16.8 cm-1, demonstrating the transferability of the force constants obtained previously. On the basis of calculated potential energy distributions and eigenvectors, several assignments suggested by earlier workers have been revised.