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Experimental and theoretical IR, Raman, NMR spectra of 2‐, 3‐, and 4‐nitrobenzoic acids
Author(s) -
Samsonowicz M.,
Świsłocka R.,
Regulska E.,
Lewandowski W.
Publication year - 2006
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/qua.21085
Subject(s) - chemistry , molecule , nitro , raman spectroscopy , benzene , ring (chemistry) , benzoic acid , chemical shift , spectral line , nmr spectra database , computational chemistry , nuclear magnetic resonance , crystallography , organic chemistry , physics , optics , alkyl , astronomy
The influence of the position of nitro group toward the carboxylic group on the vibration structure of the molecule was estimated. Optimized geometrical structures were calculated (HF, B3PW91, B3LYP). Experimental and theoretical FT‐IR, FT‐Raman, and nuclear magnetic resonance (NMR) spectra of the title compounds were recorded and analyzed. The most important vibrational bands of nitro and carboxyl groups and the benzene ring were assigned. Wavenumbers and intensities for the three acids studied were compared and discussed. Data of chemical shifts in 1 H and 13 C NMR spectra of 2‐, 3‐, and 4‐nitrobenzoic acids were analyzed in comparison with benzoic acid molecule. The calculated parameters are compared with experimental characteristics of these molecules. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2007