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Ab initio and density functional study of barrier heights for methyl group torsion and conformational deformability in 1,4,6-trimethylnaphthalene

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2012
Authors
Ostojić, Bojana
Đorđević, Dragana
Article (Published version)
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Abstract
The results of an investigation into barrier heights for methyl group torsion in the ground electronic state of 1,4,6-trimethylnaphthalene (TMN) is presented. Different approaches (HF, MP2, B3LYP, CCSD(T)) have been employed to determine the barrier heights. The stability of HOMO and LUMO is determined by pi*-sigma* hyperconjugation. The results of the calculations show that there is an increase in the conformational deformability of the aromatic systems in 1,4,6-TMN compared to naphthalene. The deformation energies and the frequencies of the lowest out-of-plane ring deformations correlate well with the nucleus-independent chemical shift (NICS) values for the aromatic rings in 1,4,6-TMN and naphthalene.
Source:
Chemical Physics Letters, 2012, 536, 19-25
Publisher:
  • Elsevier
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.cplett.2012.03.078

ISSN: 0009-2614

WoS: 000303661400004

Scopus: 2-s2.0-84861575217
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6
4
URI
https://cer.ihtm.bg.ac.rs/handle/123456789/952
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/123456789/952
AB  - The results of an investigation into barrier heights for methyl group torsion in the ground electronic state of 1,4,6-trimethylnaphthalene (TMN) is presented. Different approaches (HF, MP2, B3LYP, CCSD(T)) have been employed to determine the barrier heights. The stability of HOMO and LUMO is determined by pi*-sigma* hyperconjugation. The results of the calculations show that there is an increase in the conformational deformability of the aromatic systems in 1,4,6-TMN compared to naphthalene. The deformation energies and the frequencies of the lowest out-of-plane ring deformations correlate well with the nucleus-independent chemical shift (NICS) values for the aromatic rings in 1,4,6-TMN and naphthalene.
PB  - Elsevier
T2  - Chemical Physics Letters
T1  - Ab initio and density functional study of barrier heights for methyl group torsion and conformational deformability in 1,4,6-trimethylnaphthalene
VL  - 536
SP  - 19
EP  - 25
DO  - 10.1016/j.cplett.2012.03.078
ER  - 
@article{
author = "Ostojić, Bojana and Đorđević, Dragana",
year = "2012",
abstract = "The results of an investigation into barrier heights for methyl group torsion in the ground electronic state of 1,4,6-trimethylnaphthalene (TMN) is presented. Different approaches (HF, MP2, B3LYP, CCSD(T)) have been employed to determine the barrier heights. The stability of HOMO and LUMO is determined by pi*-sigma* hyperconjugation. The results of the calculations show that there is an increase in the conformational deformability of the aromatic systems in 1,4,6-TMN compared to naphthalene. The deformation energies and the frequencies of the lowest out-of-plane ring deformations correlate well with the nucleus-independent chemical shift (NICS) values for the aromatic rings in 1,4,6-TMN and naphthalene.",
publisher = "Elsevier",
journal = "Chemical Physics Letters",
title = "Ab initio and density functional study of barrier heights for methyl group torsion and conformational deformability in 1,4,6-trimethylnaphthalene",
volume = "536",
pages = "19-25",
doi = "10.1016/j.cplett.2012.03.078"
}
Ostojić, B.,& Đorđević, D.. (2012). Ab initio and density functional study of barrier heights for methyl group torsion and conformational deformability in 1,4,6-trimethylnaphthalene. in Chemical Physics Letters
Elsevier., 536, 19-25.
https://doi.org/10.1016/j.cplett.2012.03.078
Ostojić B, Đorđević D. Ab initio and density functional study of barrier heights for methyl group torsion and conformational deformability in 1,4,6-trimethylnaphthalene. in Chemical Physics Letters. 2012;536:19-25.
doi:10.1016/j.cplett.2012.03.078 .
Ostojić, Bojana, Đorđević, Dragana, "Ab initio and density functional study of barrier heights for methyl group torsion and conformational deformability in 1,4,6-trimethylnaphthalene" in Chemical Physics Letters, 536 (2012):19-25,
https://doi.org/10.1016/j.cplett.2012.03.078 . .

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