TY  - JOUR
AU  - Ostojić, Bojana
AU  - Stankovic, Branislav
AU  - Đorđević, Dragana
PY  - 2014
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/1592
AB  - There is little information available on methyl derivatives of anthracene and their interaction with the enzymes of bacterial consortia that could be found in petroleum sludge. In this study a theoretical investigation of all dimethylanthracenes (DMA) isomers and their relation to biodegradation are presented. Equilibrium geometries, ionization potentials (IP), electronic affinities (EA), dipole moments and electronic dipole polarizabilities of DMA isomers calculated by Density Functional Theory (DFT) methods are reported. The calculated IP and EA values vary little along the series of isomers. The polarizability values ([alpha], Delta alpha, and alpha(yy)) increase on passing from meso,meso- and alpha,meso- to beta,beta-DMA isomers. The computed polarizability values of DMAs can be used as predictors in determining differences in biodegradation rates of DMAs. The summation over Raman activity Sigma A(Raman) over 3N-6 vibrational modes is sensitive to the position of the methyl substituent. The Sigma A(Raman) values of 1-methylanthracene (MA), 2-MA, 2,9-DMA and 9,10-DMA are consistent with observed mutagenic activities in Salmonella Typhimurium strains TA98 and TA100.
PB  - Oxford : Pergamon-Elsevier Science Ltd
T2  - Chemosphere
T1  - Theoretical study of the molecular properties of dimethylanthracenes as properties for the prediction of their biodegradation and mutagenicity
VL  - 111
SP  - 144
EP  - 150
DO  - 10.1016/j.chemosphere.2014.03.067
ER  - 

@article{
author = "Ostojić, Bojana and Stankovic, Branislav and Đorđević, Dragana",
year = "2014",
abstract = "There is little information available on methyl derivatives of anthracene and their interaction with the enzymes of bacterial consortia that could be found in petroleum sludge. In this study a theoretical investigation of all dimethylanthracenes (DMA) isomers and their relation to biodegradation are presented. Equilibrium geometries, ionization potentials (IP), electronic affinities (EA), dipole moments and electronic dipole polarizabilities of DMA isomers calculated by Density Functional Theory (DFT) methods are reported. The calculated IP and EA values vary little along the series of isomers. The polarizability values ([alpha], Delta alpha, and alpha(yy)) increase on passing from meso,meso- and alpha,meso- to beta,beta-DMA isomers. The computed polarizability values of DMAs can be used as predictors in determining differences in biodegradation rates of DMAs. The summation over Raman activity Sigma A(Raman) over 3N-6 vibrational modes is sensitive to the position of the methyl substituent. The Sigma A(Raman) values of 1-methylanthracene (MA), 2-MA, 2,9-DMA and 9,10-DMA are consistent with observed mutagenic activities in Salmonella Typhimurium strains TA98 and TA100.",
publisher = "Oxford : Pergamon-Elsevier Science Ltd",
journal = "Chemosphere",
title = "Theoretical study of the molecular properties of dimethylanthracenes as properties for the prediction of their biodegradation and mutagenicity",
volume = "111",
pages = "144-150",
doi = "10.1016/j.chemosphere.2014.03.067"
}

Ostojić, B., Stankovic, B.,& Đorđević, D.. (2014). Theoretical study of the molecular properties of dimethylanthracenes as properties for the prediction of their biodegradation and mutagenicity. in Chemosphere
Oxford : Pergamon-Elsevier Science Ltd., 111, 144-150.
https://doi.org/10.1016/j.chemosphere.2014.03.067

Ostojić B, Stankovic B, Đorđević D. Theoretical study of the molecular properties of dimethylanthracenes as properties for the prediction of their biodegradation and mutagenicity. in Chemosphere. 2014;111:144-150.
doi:10.1016/j.chemosphere.2014.03.067 .

Ostojić, Bojana, Stankovic, Branislav, Đorđević, Dragana, "Theoretical study of the molecular properties of dimethylanthracenes as properties for the prediction of their biodegradation and mutagenicity" in Chemosphere, 111 (2014):144-150,
https://doi.org/10.1016/j.chemosphere.2014.03.067 . .