Electronic properties of environmental pollutants and their mutagenic activity: Nitro derivatives of azaphenanthrenes
Само за регистроване кориснике
2015
Чланак у часопису (Објављена верзија)
Метаподаци
Приказ свих података о документуАпстракт
The physico-chemical properties of nitroazaphenanthrene isomers: 4-nitro-9-azaphenanthrene (4-N-9-Aph), 5-nitro-9-azaphenanthrene (5-N-9-Aph), 6-nitro-4-azaphenanthrene (6-N-4-Aph), 8-nitro-1-azaphenanthrene (8-N-1-Aph), and 8-nitro-4-azaphenanthrene (8-N-4-Aph) have been investigated theoretically using Density Functional Theory (DFT) calculations. Equilibrium geometries, relative stability, ionization potentials, electron affinities, molecular electrostatic potentials, dipole moments, electric polarizabilities, and vibrational properties of these isomers are presented. Averaged O-N-C-C dihedral angle, dipole moment, polarizability, the summation of IR intensities (Sigma I-IR) and the summation of Raman activities (Sigma A(Raman)) over all 3N-6 vibrational degrees of freedom are sensitive to the structure of isomers. A very good linear relationship between Sigma A(Raman) values (R = 1.00) and the Salmonella typhimurium strain TA98(-S9) mutagenic activity of the investigated nitroazaph...enanthrene isomers (Tokiwa et al., 2003) reveals a very important role of inductive and dispersive forces on the mutagenic pathways of the investigated isomers.
Кључне речи:
Nitro polycyclic aromatic hydrocarbons / Nitroazaphenanthrenes / DFT calculations / Dipole polarizability / Environmental pollutants / Mutagenic activityИзвор:
Chemosphere, 2015, 135, 319-324Издавач:
- 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)
- Моделирање и нумеричке симулације сложених вишечестичних система (RS-MESTD-Basic Research (BR or ON)-171017)
- Рационални дизајн и синтеза биолошки активних и координационих једињења и функционалних материјала, релевантних у (био)нанотехнологији (RS-MESTD-Basic Research (BR or ON)-172035)
DOI: 10.1016/j.chemosphere.2015.04.073
ISSN: 0045-6535
PubMed: 25974009
WoS: 000356740900041
Scopus: 2-s2.0-84930436414
Институција/група
IHTMTY - JOUR AU - Ostojić, Bojana AU - Đorđević, Dragana PY - 2015 UR - https://cer.ihtm.bg.ac.rs/handle/123456789/1614 AB - The physico-chemical properties of nitroazaphenanthrene isomers: 4-nitro-9-azaphenanthrene (4-N-9-Aph), 5-nitro-9-azaphenanthrene (5-N-9-Aph), 6-nitro-4-azaphenanthrene (6-N-4-Aph), 8-nitro-1-azaphenanthrene (8-N-1-Aph), and 8-nitro-4-azaphenanthrene (8-N-4-Aph) have been investigated theoretically using Density Functional Theory (DFT) calculations. Equilibrium geometries, relative stability, ionization potentials, electron affinities, molecular electrostatic potentials, dipole moments, electric polarizabilities, and vibrational properties of these isomers are presented. Averaged O-N-C-C dihedral angle, dipole moment, polarizability, the summation of IR intensities (Sigma I-IR) and the summation of Raman activities (Sigma A(Raman)) over all 3N-6 vibrational degrees of freedom are sensitive to the structure of isomers. A very good linear relationship between Sigma A(Raman) values (R = 1.00) and the Salmonella typhimurium strain TA98(-S9) mutagenic activity of the investigated nitroazaphenanthrene isomers (Tokiwa et al., 2003) reveals a very important role of inductive and dispersive forces on the mutagenic pathways of the investigated isomers. PB - Oxford : Pergamon-Elsevier Science Ltd T2 - Chemosphere T1 - Electronic properties of environmental pollutants and their mutagenic activity: Nitro derivatives of azaphenanthrenes VL - 135 SP - 319 EP - 324 DO - 10.1016/j.chemosphere.2015.04.073 ER -
@article{ author = "Ostojić, Bojana and Đorđević, Dragana", year = "2015", abstract = "The physico-chemical properties of nitroazaphenanthrene isomers: 4-nitro-9-azaphenanthrene (4-N-9-Aph), 5-nitro-9-azaphenanthrene (5-N-9-Aph), 6-nitro-4-azaphenanthrene (6-N-4-Aph), 8-nitro-1-azaphenanthrene (8-N-1-Aph), and 8-nitro-4-azaphenanthrene (8-N-4-Aph) have been investigated theoretically using Density Functional Theory (DFT) calculations. Equilibrium geometries, relative stability, ionization potentials, electron affinities, molecular electrostatic potentials, dipole moments, electric polarizabilities, and vibrational properties of these isomers are presented. Averaged O-N-C-C dihedral angle, dipole moment, polarizability, the summation of IR intensities (Sigma I-IR) and the summation of Raman activities (Sigma A(Raman)) over all 3N-6 vibrational degrees of freedom are sensitive to the structure of isomers. A very good linear relationship between Sigma A(Raman) values (R = 1.00) and the Salmonella typhimurium strain TA98(-S9) mutagenic activity of the investigated nitroazaphenanthrene isomers (Tokiwa et al., 2003) reveals a very important role of inductive and dispersive forces on the mutagenic pathways of the investigated isomers.", publisher = "Oxford : Pergamon-Elsevier Science Ltd", journal = "Chemosphere", title = "Electronic properties of environmental pollutants and their mutagenic activity: Nitro derivatives of azaphenanthrenes", volume = "135", pages = "319-324", doi = "10.1016/j.chemosphere.2015.04.073" }
Ostojić, B.,& Đorđević, D.. (2015). Electronic properties of environmental pollutants and their mutagenic activity: Nitro derivatives of azaphenanthrenes. in Chemosphere Oxford : Pergamon-Elsevier Science Ltd., 135, 319-324. https://doi.org/10.1016/j.chemosphere.2015.04.073
Ostojić B, Đorđević D. Electronic properties of environmental pollutants and their mutagenic activity: Nitro derivatives of azaphenanthrenes. in Chemosphere. 2015;135:319-324. doi:10.1016/j.chemosphere.2015.04.073 .
Ostojić, Bojana, Đorđević, Dragana, "Electronic properties of environmental pollutants and their mutagenic activity: Nitro derivatives of azaphenanthrenes" in Chemosphere, 135 (2015):319-324, https://doi.org/10.1016/j.chemosphere.2015.04.073 . .