Theoretical study of the molecular properties of dimethylanthracenes as properties for the prediction of their biodegradation and mutagenicity
Само за регистроване кориснике
2014
Чланак у часопису (Објављена верзија)
Метаподаци
Приказ свих података о документуАпстракт
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.
Кључне речи:
Polycyclic aromatic hydrocarbons / Dimethylanthracene isomers / DFT calculations / Environmental pollutants / Biodegradation rates / MutagenicityИзвор:
Chemosphere, 2014, 111, 144-150Издавач:
- Oxford : Pergamon-Elsevier Science Ltd
Финансирање / пројекти:
- Проучавање физичкохемијских и биохемијских процеса у животној средини који утичу на загађење и истраживање могућности за минимизирање последица (RS-MESTD-Basic Research (BR or ON)-172001)
- Динамика нелинеарних физичкохемијских и биохемијских система са моделирањем и предвиђањем њихових понашања под неравнотежним условима (RS-MESTD-Basic Research (BR or ON)-172015)
- Моделирање и нумеричке симулације сложених вишечестичних система (RS-MESTD-Basic Research (BR or ON)-171017)
- Истраживање климатских промена и њиховог утицаја на животну средину - праћење утицаја, адаптација и ублажавање (RS-MESTD-Integrated and Interdisciplinary Research (IIR or III)-43007)
- Scientific Computing Laboratory of the Institute of Physics in Belgrade
- High-Performance Computing Infrastructure for South East Europe's Research Communities (EU-FP7-261499)
DOI: 10.1016/j.chemosphere.2014.03.067
ISSN: 0045-6535
PubMed: 24997911
WoS: 000339601600020
Scopus: 2-s2.0-84903633354
Институција/група
IHTMTY - 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 . .