Semi-empirical infrared spectra simulations of benzidine and its metal chloride complexes

The semi-empirical PM3 method is used to simulate the infrared spectra of the title compounds. It has been restrained that benzidine has a planar structure belonging to the symmetry point group D 2 h in the complexes. It is found that the simulated IR spectra are consistent with the proposed structu...

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Bibliographic Details
Published inJournal of molecular structure Vol. 658; no. 1; pp. 9 - 15
Main Authors Topacli, C., Topacli, A.
Format Journal Article
LanguageEnglish
Published Elsevier B.V 30.09.2003
Subjects
Benzidine
IR spectra
Metal complexes
Semi-empirical methods
Benzidine
IR spectra
Semi-empirical methods
Metal complexes
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Summary:The semi-empirical PM3 method is used to simulate the infrared spectra of the title compounds. It has been restrained that benzidine has a planar structure belonging to the symmetry point group D 2 h in the complexes. It is found that the simulated IR spectra are consistent with the proposed structures derived from the FTIR and Raman spectra. The band assignments on the basis of the three-dimensional dynamic image of the vibrations corresponding to each normal mode have also been given. Coordination effects on internal modes of benzidine, particularly on the NH 2 group vibrations are in close agreement with the observed results.
ISSN:0022-2860
1872-8014
DOI:10.1016/S0022-2860(03)00323-5