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Experimental and theoretical studies on vibrational structure of metal complexes with m ‐halogenobenzoic acids
Author(s) -
Bajdor Krzysztof,
Koczoń Piotr,
Więckowska Ewa,
Lewandowski Włodzimierz
Publication year - 1997
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1997)62:4<385::aid-qua6>3.0.co;2-s
Subject(s) - electronegativity , substituent , chemistry , halogen , raman spectroscopy , density functional theory , computational chemistry , ionic bonding , infrared spectroscopy , infrared , ring (chemistry) , metal , crystallography , ion , stereochemistry , organic chemistry , optics , alkyl , physics
The effects of alkaline metals and halogen substituent on the vibrational 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 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. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 62 : 385–392, 1997