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.
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 . .
