Vibrational spectra and normal coordinate analysis of dihalogenated benzenes. II. Out-of-plane vibrations

Patel, N. D. ; Kartha, V. B. ; Narasimham, N. A. (1973) Vibrational spectra and normal coordinate analysis of dihalogenated benzenes. II. Out-of-plane vibrations Journal of Molecular Spectroscopy, 48 (2). pp. 202-211. ISSN 0022-2852

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Official URL: http://linkinghub.elsevier.com/retrieve/pii/002228...

Related URL: http://dx.doi.org/10.1016/0022-2852(73)90186-0

Abstract

Assignments of the out-of-plane fundamental modes for D4-ortho, meta and para fluorochloro and fluorobromo benzenes are given. A normal coordinate analysis, employing the 94 observed frequencies of the H4 and D4 molecules is carried out to obtain a 16-parameter Valence Force Feld, with an average difference of ±1.2% between observed and calculated frequencies. Unique assignments are obtained in the spectra of D4-compounds for several of the weak or overlapping bands assigned as fundamentals in the H4-compounds.

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