Ab initio and density functional study of barrier heights for methyl group torsion and conformational deformability in 1,4,6-trimethylnaphthalene
Само за регистроване кориснике
2012
Чланак у часопису (Објављена верзија)
Метаподаци
Приказ свих података о документуАпстракт
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.
Извор:
Chemical Physics Letters, 2012, 536, 19-25Издавач:
- Elsevier
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)
DOI: 10.1016/j.cplett.2012.03.078
ISSN: 0009-2614
WoS: 000303661400004
Scopus: 2-s2.0-84861575217
Институција/група
IHTMTY - 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 . .