The molecular properties of nitrobenzanthrone isomers and their mutagenic activities
Abstract
The mutagenic activity of five mono-substituted nitrobenzanthrones (NBA) has been determined in the Ames assay (Takamura-Enya et al., 2006). In the present study, a theoretical investigation of the electronic properties of all mono-substituted NBA isomers and their relation to mutagenic activity are presented. Equilibrium geometries, vertical ionization potentials (VIP), vertical electron affinities (VEA), relative energies, dipole moments and electronic dipole polarizabilities, and the IR and Raman spectra of NBA isomers calculated by Density Functional Theory (DFT) methods are presented. The position of the nitro group affects the spectral features of the IR and Raman spectra of the NBA isomers. The results show that a good linear relationship exists between the summation of Raman activities (Sigma A(Raman)) over all the 3N-6 vibrational modes and the mutagenic activity of the NBA isomers in Salmonella typhimurium strains. The spectroscopic results suggest that the unknown mutagenic ...
Keywords:
Nitrated benzanthrones / Environmental pollutants / Density Functional Theory / IR and Raman spectra / Mutagenic activitySource:
Chemosphere, 2014, 104, 228-236Publisher:
- Pergamon-Elsevier Science Ltd, Oxford
Projects:
- The study of physicochemical and biochemical processes in living environment that have impacts on pollution and the investigation of possibilities for minimizing the consequences (RS-172001)
- Dynamics of nonlinear physicochemical and biochemical systems with modeling and predicting of their behavior under nonequilibrium conditions (RS-172015)
- Modeling and Numerical Simulations of Complex Many-Body Systems (RS-171017)
- Studying climate change and its influence on environment: impacts, adaptation and mitigation (RS-43007)
- High-Performance Computing Infrastructure for South East Europe's Research Communities (EU-261499)
DOI: 10.1016/j.chemosphere.2013.11.057
ISSN: 0045-6535
PubMed: 24355164
WoS: 000334084500033
Scopus: 2-s2.0-84900628393
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