The electronic properties of trimethylnaphthalenes as properties for the prediction of biodegradation rates: Ab initio and DFT study
Само за регистроване кориснике
2012
Чланак у часопису (Објављена верзија)
Метаподаци
Приказ свих података о документуАпстракт
There is little information on trimethylnaphthalenes (TMNs) which are constituents of diesel fuel and bitumen emissions. In this study, a theoretical investigation of the electronic properties of all trimethylnaphthalene (TMN) isomers and their relation to biodegradation are presented. Equilibrium geometries, ionization potentials (IPs), electron affinities (EAs), dipole moments and electronic dipole polarizabilities of TMN isomers calculated by ab initio and Density Functional Theory (DFT) methods are reported. Polarizability and dipole moment computations have been performed in gas and in water solution using the polarizable continuum model (PCM). The results obtained show that the IP value varies little along the series of isomers while averaged static dipole polarizabilities ((alpha)) increase on passing from alpha,alpha,alpha-TMN to beta,beta,beta-TMN isomers. This indicates that the binding affinity between TMNs and active site of bacterial enzymes is mainly determined by dispers...ive and inductive effects. Therefore, the computed polarizability values of TMNs can be used as predictors of the rates of biodegradation of TMNs.
Кључне речи:
Trimethylnaphthalenes / Polarizabilitiy / Dipole moment / Ab initio / Density Functional Theory / BiodegradationИзвор:
Chemosphere, 2012, 88, 1, 91-97Издавач:
- Oxford : Pergamon-Elsevier Science Ltd
Финансирање / пројекти:
DOI: 10.1016/j.chemosphere.2012.02.071
ISSN: 0045-6535
PubMed: 22440638
WoS: 000304235700013
Scopus: 2-s2.0-84962367275
Институција/група
IHTMTY - JOUR AU - Ostojić, Bojana AU - Đorđević, Dragana PY - 2012 UR - https://cer.ihtm.bg.ac.rs/handle/123456789/947 AB - There is little information on trimethylnaphthalenes (TMNs) which are constituents of diesel fuel and bitumen emissions. In this study, a theoretical investigation of the electronic properties of all trimethylnaphthalene (TMN) isomers and their relation to biodegradation are presented. Equilibrium geometries, ionization potentials (IPs), electron affinities (EAs), dipole moments and electronic dipole polarizabilities of TMN isomers calculated by ab initio and Density Functional Theory (DFT) methods are reported. Polarizability and dipole moment computations have been performed in gas and in water solution using the polarizable continuum model (PCM). The results obtained show that the IP value varies little along the series of isomers while averaged static dipole polarizabilities ((alpha)) increase on passing from alpha,alpha,alpha-TMN to beta,beta,beta-TMN isomers. This indicates that the binding affinity between TMNs and active site of bacterial enzymes is mainly determined by dispersive and inductive effects. Therefore, the computed polarizability values of TMNs can be used as predictors of the rates of biodegradation of TMNs. PB - Oxford : Pergamon-Elsevier Science Ltd T2 - Chemosphere T1 - The electronic properties of trimethylnaphthalenes as properties for the prediction of biodegradation rates: Ab initio and DFT study VL - 88 IS - 1 SP - 91 EP - 97 DO - 10.1016/j.chemosphere.2012.02.071 ER -
@article{ author = "Ostojić, Bojana and Đorđević, Dragana", year = "2012", abstract = "There is little information on trimethylnaphthalenes (TMNs) which are constituents of diesel fuel and bitumen emissions. In this study, a theoretical investigation of the electronic properties of all trimethylnaphthalene (TMN) isomers and their relation to biodegradation are presented. Equilibrium geometries, ionization potentials (IPs), electron affinities (EAs), dipole moments and electronic dipole polarizabilities of TMN isomers calculated by ab initio and Density Functional Theory (DFT) methods are reported. Polarizability and dipole moment computations have been performed in gas and in water solution using the polarizable continuum model (PCM). The results obtained show that the IP value varies little along the series of isomers while averaged static dipole polarizabilities ((alpha)) increase on passing from alpha,alpha,alpha-TMN to beta,beta,beta-TMN isomers. This indicates that the binding affinity between TMNs and active site of bacterial enzymes is mainly determined by dispersive and inductive effects. Therefore, the computed polarizability values of TMNs can be used as predictors of the rates of biodegradation of TMNs.", publisher = "Oxford : Pergamon-Elsevier Science Ltd", journal = "Chemosphere", title = "The electronic properties of trimethylnaphthalenes as properties for the prediction of biodegradation rates: Ab initio and DFT study", volume = "88", number = "1", pages = "91-97", doi = "10.1016/j.chemosphere.2012.02.071" }
Ostojić, B.,& Đorđević, D.. (2012). The electronic properties of trimethylnaphthalenes as properties for the prediction of biodegradation rates: Ab initio and DFT study. in Chemosphere Oxford : Pergamon-Elsevier Science Ltd., 88(1), 91-97. https://doi.org/10.1016/j.chemosphere.2012.02.071
Ostojić B, Đorđević D. The electronic properties of trimethylnaphthalenes as properties for the prediction of biodegradation rates: Ab initio and DFT study. in Chemosphere. 2012;88(1):91-97. doi:10.1016/j.chemosphere.2012.02.071 .
Ostojić, Bojana, Đorđević, Dragana, "The electronic properties of trimethylnaphthalenes as properties for the prediction of biodegradation rates: Ab initio and DFT study" in Chemosphere, 88, no. 1 (2012):91-97, https://doi.org/10.1016/j.chemosphere.2012.02.071 . .