Experimental and theoretical IR,Raman, NMR spectra of 2‐, 3‐, and 4‐nitrobenzoic acids

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 ¹H and ¹³C 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