Aromaticity and conformational deformability of some environmental pollutants - methylated anthracenes
Samo za registrovane korisnike
2014
Članak u časopisu (Objavljena verzija)

Metapodaci
Prikaz svih podataka o dokumentuApstrakt
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....
Ključne reči:
alkylated PAHs / methylated anthracenes / pollutants / aromaticity / conformational deformabilityIzvor:
Fresenius Environmental Bulletin, 2014, 23, 12, 3036-3040Izdavač:
- Parlar Scientific Publications
Finansiranje / projekti:
- Proučavanje fizičkohemijskih i biohemijskih procesa u životnoj sredini koji utiču na zagađenje i istraživanje mogućnosti za minimiziranje posledica (RS-172001)
- Dinamika nelinearnih fizičkohemijskih i biohemijskih sistema sa modeliranjem i predviđanjem njihovih ponašanja pod neravnotežnim uslovima (RS-172015)
- Modeliranje i numeričke simulacije složenih višečestičnih sistema (RS-171017)
- Istraživanje klimatskih promena i njihovog uticaja na životnu sredinu - praćenje uticaja, adaptacija i ublažavanje (RS-43007)
- High-Performance Computing Infrastructure for South East Europe's Research Communities (EU-261499)
Institucija/grupa
IHTMTY - 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 .