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Experimental and theoretical studies on vibrational structure of metal complexes with m-halogenobenzoic acids

✍ Scribed by Krzysztof Bajdor; Piotr Koczoń; Ewa Więckowska; Włodzimierz Lewandowski

Publisher: John Wiley and Sons
Year: 1997
Tongue: English
Weight: 208 KB
Volume: 62
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1997)62:4<385::aid-qua6>3.0.co;2-s

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✦ Synopsis

The effects of alkaline metals and halogen substituent on the vibrational Ž . structure of m-halogenobenzoates have been investigated by Infrared IR , Raman, and quantum chemical methods. A complete assignments of vibrational spectra are based on the previous literature data and present theoretical approach. A good correspondence Ž . between experimental and calculated density functional theory vibrational spectra has been observed. The changes in vibrational structure caused by halogen substituent indicate perturbation of the electronic charge distribution in the aromatic ring. The effect of alkaline metal is much weaker and hidden by overwhelming effect of halogen. A linear relationships between vibrational frequencies of selected bands and ionic potential as well as electronegativity of halogen substituent have been established.

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