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Theoretical study of the molecular properties of dimethylanthracenes as properties for the prediction of their biodegradation and mutagenicity

Authorized Users Only
2014
Authors
Ostojić, Bojana
Stankovic, Branislav
Đorđević, Dragana
Article (Published version)
Metadata
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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 substit...uent. 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.

Keywords:
Polycyclic aromatic hydrocarbons / Dimethylanthracene isomers / DFT calculations / Environmental pollutants / Biodegradation rates / Mutagenicity
Source:
Chemosphere, 2014, 111, 144-150
Publisher:
  • Oxford : Pergamon-Elsevier Science Ltd
Funding / 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)
  • Scientific Computing Laboratory of the Institute of Physics in Belgrade
  • High-Performance Computing Infrastructure for South East Europe's Research Communities (EU-261499)

DOI: 10.1016/j.chemosphere.2014.03.067

ISSN: 0045-6535

PubMed: 24997911

WoS: 000339601600020

Scopus: 2-s2.0-84903633354
[ Google Scholar ]
13
10
URI
https://cer.ihtm.bg.ac.rs/handle/123456789/1592
Collections
  • Radovi istraživača / Researchers' publications
Institution/Community
IHTM
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 . .

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