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Transferable valence force fields for substituted benzenes Part IV. Dinitrobenzenes

โœ Scribed by V. Suryanarayana; G. Ramana Rao

Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
927 KB
Volume
8
Category
Article
ISSN
0924-2031

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โœฆ Synopsis

A zero-order normal coordinate analysis of both the in-plane and out-of-plane vibrations was made for p-, m-and o-dinitrobenzenes, 1-fluoro-, l-chloro-and 1-bromo-2,4-dinitrobenzenes, transferring the force constants from our earlier work. The observed and calculated frequencies agree with an average error of 15.6 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.

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A zero-order normal coordinate analysis was made for 2,4-dinitroaniline, 2-chloro-4-nitroaniline, 4-chloro-2nitroaniline, 2,5-dimethoxyaniline, 2-bromo-4-nitroanisole and 2-bromo-5-nitroanisole, transferring the force constants obtained beforehand. The observed and calculated frequencies agree with