Vibrational spectra and conformational analysis of five chlorosubstituted buta-1,3-dienes

A complete interpretation of the vibrational spectra of chloroprene, 2,3-dichlorobuta-1,3-diene, 1,1,2,3-tetrachlorobuta-1,3-diene, 1,1,2,3,4-pentachlorobuta-1,3-diene and hexachlorobuta-1,3-diene has been carried out and a normal coordinate analysis of these molecules has been performed. The conclu...

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Bibliographic Details
Published in:Journal of molecular structure 1978, Vol.49 (1), p.17-27
Main Authors: Panchenko, Yu.N., Grekina, O.E., Mochalov, V.I., Pentin, Yu.A., Stepanov, N.F., Aroca, R., Mink, J., Akopyan, A.N., Rodin, A.V., Matveev, V.K.
Format: Article
Language:English
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Summary:A complete interpretation of the vibrational spectra of chloroprene, 2,3-dichlorobuta-1,3-diene, 1,1,2,3-tetrachlorobuta-1,3-diene, 1,1,2,3,4-pentachlorobuta-1,3-diene and hexachlorobuta-1,3-diene has been carried out and a normal coordinate analysis of these molecules has been performed. The conclusion about the non-planar conformation of the last three molecules was drawn from results of the CNDO/2 conformational calculations. The applicability of the CNDO/2 method to the molecules with the conjugated double bonds is discussed.
ISSN:0022-2860
1872-8014
DOI:10.1016/0022-2860(78)87003-3