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Aromaticity and conformational deformability of some environmental pollutants - methylated anthracenes

Само за регистроване кориснике
2014
Аутори
Ostojić, Bojana
Stankovic, Branislav
Đorđević, Dragana
Чланак у часопису (Објављена верзија)
Метаподаци
Приказ свих података о документу
Апстракт
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....

Кључне речи:
alkylated PAHs / methylated anthracenes / pollutants / aromaticity / conformational deformability
Извор:
Fresenius Environmental Bulletin, 2014, 23, 12, 3036-3040
Издавач:
  • Parlar Scientific Publications
Финансирање / пројекти:
  • Проучавање физичкохемијских и биохемијских процеса у животној средини који утичу на загађење и истраживање могућности за минимизирање последица (RS-172001)
  • Динамика нелинеарних физичкохемијских и биохемијских система са моделирањем и предвиђањем њихових понашања под неравнотежним условима (RS-172015)
  • Моделирање и нумеричке симулације сложених вишечестичних система (RS-171017)
  • Истраживање климатских промена и њиховог утицаја на животну средину - праћење утицаја, адаптација и ублажавање (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
Колекције
  • Radovi istraživača / Researchers' publications
Институција/група
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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