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Aromaticity and conformational deformability of some environmental pollutants - methylated anthracenes

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2014
Authors
Ostojić, Bojana
Stankovic, Branislav
Đorđević, Dragana
Article (Published version)
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Abstract
There is little information on methylated anthracenes which are constituents of diesel fuel. In this paper, a theoretical investigation of some molecular properties of methyl-anthracenes (MAs), 1-MA and 2-MA, and all dimethylanthracene isomers (DMAs), 1,2-DMA, 1,3-DMA, 1,4-DMA, 1,5-DMA, 1,6-DMA, 1,7-DMA, 1,8-DMA, 1,9-DMA, 1,10-DMA, 2,3-DMA, 2,6-DMA, 2,7-DMA, 2,9-DMA, 2,10-DMA, and 9,10-DMA, are presented. The aromaticity indices, based on nucleus-independent chemical shifts (NICS), indicate the aromatic character of methylated anthracenes. The lowest frequencies associated with the out-of-plane deformations of the anthracene (ANTH) aromatic system decrease in the order ANTH > MAs > DMAs. They are related to an increase in conformational non-rigidity of the aromatic system in these molecules, and indicate that they can change their conformation easily through intermolecular interactions, such as interactions with the enzymes of bacteria that catalyze the dioxygenation of these molecules....

Keywords:
alkylated PAHs / methylated anthracenes / pollutants / aromaticity / conformational deformability
Source:
Fresenius Environmental Bulletin, 2014, 23, 12, 3036-3040
Publisher:
  • Parlar Scientific Publications
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)
  • High-Performance Computing Infrastructure for South East Europe's Research Communities (EU-261499)

ISSN: 1018-4619

WoS: 000348744700012

Scopus: 2-s2.0-84949154444
[ Google Scholar ]
1
Handle
https://hdl.handle.net/21.15107/rcub_cer_1487
URI
https://cer.ihtm.bg.ac.rs/handle/123456789/1487
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/123456789/1487
AB  - There is little information on methylated anthracenes which are constituents of diesel fuel. In this paper, a theoretical investigation of some molecular properties of methyl-anthracenes (MAs), 1-MA and 2-MA, and all dimethylanthracene isomers (DMAs), 1,2-DMA, 1,3-DMA, 1,4-DMA, 1,5-DMA, 1,6-DMA, 1,7-DMA, 1,8-DMA, 1,9-DMA, 1,10-DMA, 2,3-DMA, 2,6-DMA, 2,7-DMA, 2,9-DMA, 2,10-DMA, and 9,10-DMA, are presented. The aromaticity indices, based on nucleus-independent chemical shifts (NICS), indicate the aromatic character of methylated anthracenes. The lowest frequencies associated with the out-of-plane deformations of the anthracene (ANTH) aromatic system decrease in the order ANTH > MAs > DMAs. They are related to an increase in conformational non-rigidity of the aromatic system in these molecules, and indicate that they can change their conformation easily through intermolecular interactions, such as interactions with the enzymes of bacteria that catalyze the dioxygenation of these molecules.
PB  - Parlar Scientific Publications
T2  - Fresenius Environmental Bulletin
T1  - Aromaticity and conformational deformability of some environmental pollutants - methylated anthracenes
VL  - 23
IS  - 12
SP  - 3036
EP  - 3040
UR  - https://hdl.handle.net/21.15107/rcub_cer_1487
ER  - 
@article{
author = "Ostojić, Bojana and Stankovic, Branislav and Đorđević, Dragana",
year = "2014",
abstract = "There is little information on methylated anthracenes which are constituents of diesel fuel. In this paper, a theoretical investigation of some molecular properties of methyl-anthracenes (MAs), 1-MA and 2-MA, and all dimethylanthracene isomers (DMAs), 1,2-DMA, 1,3-DMA, 1,4-DMA, 1,5-DMA, 1,6-DMA, 1,7-DMA, 1,8-DMA, 1,9-DMA, 1,10-DMA, 2,3-DMA, 2,6-DMA, 2,7-DMA, 2,9-DMA, 2,10-DMA, and 9,10-DMA, are presented. The aromaticity indices, based on nucleus-independent chemical shifts (NICS), indicate the aromatic character of methylated anthracenes. The lowest frequencies associated with the out-of-plane deformations of the anthracene (ANTH) aromatic system decrease in the order ANTH > MAs > DMAs. They are related to an increase in conformational non-rigidity of the aromatic system in these molecules, and indicate that they can change their conformation easily through intermolecular interactions, such as interactions with the enzymes of bacteria that catalyze the dioxygenation of these molecules.",
publisher = "Parlar Scientific Publications",
journal = "Fresenius Environmental Bulletin",
title = "Aromaticity and conformational deformability of some environmental pollutants - methylated anthracenes",
volume = "23",
number = "12",
pages = "3036-3040",
url = "https://hdl.handle.net/21.15107/rcub_cer_1487"
}
Ostojić, B., Stankovic, B.,& Đorđević, D.. (2014). Aromaticity and conformational deformability of some environmental pollutants - methylated anthracenes. in Fresenius Environmental Bulletin
Parlar Scientific Publications., 23(12), 3036-3040.
https://hdl.handle.net/21.15107/rcub_cer_1487
Ostojić B, Stankovic B, Đorđević D. Aromaticity and conformational deformability of some environmental pollutants - methylated anthracenes. in Fresenius Environmental Bulletin. 2014;23(12):3036-3040.
https://hdl.handle.net/21.15107/rcub_cer_1487 .
Ostojić, Bojana, Stankovic, Branislav, Đorđević, Dragana, "Aromaticity and conformational deformability of some environmental pollutants - methylated anthracenes" in Fresenius Environmental Bulletin, 23, no. 12 (2014):3036-3040,
https://hdl.handle.net/21.15107/rcub_cer_1487 .

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