CER - Central Repository
Institute of Chemistry, Technology and Metallurgy
    • English
    • Српски
    • Српски (Serbia)
  • English 
    • English
    • Serbian (Cyrillic)
    • Serbian (Latin)
  • Login
View Item 
  •   CER
  • IHTM
  • Radovi istraživača / Researchers' publications
  • View Item
  •   CER
  • IHTM
  • Radovi istraživača / Researchers' publications
  • View Item
JavaScript is disabled for your browser. Some features of this site may not work without it.

The electronic properties of trimethylnaphthalenes as properties for the prediction of biodegradation rates: Ab initio and DFT study

Authorized Users Only
2012
Authors
Ostojić, Bojana
Đorđević, Dragana
Article (Published version)
Metadata
Show full item record
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 dispers...ive and inductive effects. Therefore, the computed polarizability values of TMNs can be used as predictors of the rates of biodegradation of TMNs.

Keywords:
Trimethylnaphthalenes / Polarizabilitiy / Dipole moment / Ab initio / Density Functional Theory / Biodegradation
Source:
Chemosphere, 2012, 88, 1, 91-97
Publisher:
  • Oxford : Pergamon-Elsevier Science Ltd
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)

DOI: 10.1016/j.chemosphere.2012.02.071

ISSN: 0045-6535

PubMed: 22440638

WoS: 000304235700013

Scopus: 2-s2.0-84962367275
[ Google Scholar ]
14
11
URI
https://cer.ihtm.bg.ac.rs/handle/123456789/947
Collections
  • Radovi istraživača / Researchers' publications
Institution/Community
IHTM
TY  - 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 . .

DSpace software copyright © 2002-2015  DuraSpace
About CeR – Central Repository | Send Feedback

re3dataOpenAIRERCUB
 

 

All of DSpaceInstitutions/communitiesAuthorsTitlesSubjectsThis institutionAuthorsTitlesSubjects

Statistics

View Usage Statistics

DSpace software copyright © 2002-2015  DuraSpace
About CeR – Central Repository | Send Feedback

re3dataOpenAIRERCUB