The molecular properties of nitrobenzanthrone isomers and their mutagenic activities

Ostojić, Bojana; Stankovic, Branislav; Đorđević, Dragana

doi:10.1016/j.chemosphere.2013.11.057

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2014

Authors

Ostojić, Bojana

Stankovic, Branislav

Đorđević, Dragana

Article (Published version)

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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 activity

Source:
Chemosphere, 2014, 104, 228-236

Publisher:

Oxford : Pergamon-Elsevier Science Ltd

Funding / projects:

DOI: 10.1016/j.chemosphere.2013.11.057

ISSN: 0045-6535

PubMed: 24355164

WoS: 000334084500033

Scopus: 2-s2.0-84900628393

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TY  - JOUR
AU  - Ostojić, Bojana
AU  - Stankovic, Branislav
AU  - Đorđević, Dragana
PY  - 2014
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/1515
AB  - 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 activities of 4-NBA, 5-NBA, 6NBA, 8-NBA and 10-NBA are predicted to follow the order 4-NBA > 10-NBA > 5-NBA > 8-NBA >6-NBA.
PB  - Oxford : Pergamon-Elsevier Science Ltd
T2  - Chemosphere
T1  - The molecular properties of nitrobenzanthrone isomers and their mutagenic activities
VL  - 104
SP  - 228
EP  - 236
DO  - 10.1016/j.chemosphere.2013.11.057
ER  -

@article{
author = "Ostojić, Bojana and Stankovic, Branislav and Đorđević, Dragana",
year = "2014",
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 activities of 4-NBA, 5-NBA, 6NBA, 8-NBA and 10-NBA are predicted to follow the order 4-NBA > 10-NBA > 5-NBA > 8-NBA >6-NBA.",
publisher = "Oxford : Pergamon-Elsevier Science Ltd",
journal = "Chemosphere",
title = "The molecular properties of nitrobenzanthrone isomers and their mutagenic activities",
volume = "104",
pages = "228-236",
doi = "10.1016/j.chemosphere.2013.11.057"
}

Ostojić, B., Stankovic, B.,& Đorđević, D.. (2014). The molecular properties of nitrobenzanthrone isomers and their mutagenic activities. in Chemosphere
Oxford : Pergamon-Elsevier Science Ltd., 104, 228-236.
https://doi.org/10.1016/j.chemosphere.2013.11.057

Ostojić B, Stankovic B, Đorđević D. The molecular properties of nitrobenzanthrone isomers and their mutagenic activities. in Chemosphere. 2014;104:228-236.
doi:10.1016/j.chemosphere.2013.11.057 .

Ostojić, Bojana, Stankovic, Branislav, Đorđević, Dragana, "The molecular properties of nitrobenzanthrone isomers and their mutagenic activities" in Chemosphere, 104 (2014):228-236,
https://doi.org/10.1016/j.chemosphere.2013.11.057 . .