Vibrational and electronic spectra of 2-nitrobenzanthrone: An experimental and computational study

The environmental pollutant 2-nitrobenzanthrone (2-NBA) poses human health hazards, and is formed by atmospheric reactions of NOx gases with atmospheric particulates. Though its mutagenic effects have been studied in biological systems, its comprehensive spectroscopic experimental data are scarce. Thus, vibrational and optical spectroscopic analysis (UV-Vis, and fluorescence) of 2-NBA was studied using both experimental and density functional theory employing B3LYP method with 6-311 + G(d,p) basis set. The scaled theoretical vibrational frequencies show good agreement to experiment to within similar to 5 cm(-1) and <20 cm(-1) for frequencies <1800 cm(-1) and 2700-3200 cm(-1), respectively. In addition, predictions of the OFT frequencies below 1800 cm(-1) yield an overall root mean square (RMS) of +/- 20.1 and +/- 20.6 cm(-1) for benzanthrone and 2-NBA, respectively. On the basis of normal coordinate analysis complete assignments of harmonic experimental infrared and Raman bands are made. The influence of the nitro group substitution upon the benzanthrone structure and symmetric CH vibrations, and electronic spectra is noted. This study is useful for the development of spectroscopy-mutagenicity relationships in nitrated polycyclic aromatic hydrocarbons. (C) 2015 Elsevier B.V. All rights reserved.