A theoretical study of conformational flexibility, magnetic properties, and polarizabilities of trimethylnaphthalenes
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2013
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For almost all trimethylnaphthalenes (TMNs), the transition from a planar equilibrium ring conformation to a nonplanar conformation characterized by the torsional angle of 20 degrees results in an energy increase of less than 2.5 kcal/mol. For some of them, it is less than 1.6 kcal/mol, which indicates that these molecules can change their conformation easily through intermolecular interactions. The results of the calculations reveal a linear relationship between the averaged rigidity constant and the relative energy for all planar TMNs. The changes of rings deformational energy imposed on -electron systems of TMNs by medium polarity are negligible (less than 0.05 kcal/mol). The aromaticity indices, based on nucleus-independent chemical shifts, indicate aromatic character of TMNs. The substitution increases the ring area more than the substitution. The increase of anisotropy of dipole polarizabilities with the decrease of the area of rings for all planar TMNs, dimethylnaphthalenes and ...methylnaphthalenes is noticed.
Ključne reči:
trimethylnaphthalenes / flexibility / aromaticity / polarizability / ab initio calc / DFT calcIzvor:
International Journal of Quantum Chemistry, 2013, 113, 15, 1890-1898Izdavač:
- Wiley-Blackwell, Hoboken
Finansiranje / projekti:
DOI: 10.1002/qua.24414
ISSN: 0020-7608
WoS: 000320556800002
Scopus: 2-s2.0-84961980739
Institucija/grupa
IHTMTY - JOUR AU - Ostojić, Bojana AU - Misic, Slobodan AU - Đorđević, Dragana PY - 2013 UR - https://cer.ihtm.bg.ac.rs/handle/123456789/1350 AB - For almost all trimethylnaphthalenes (TMNs), the transition from a planar equilibrium ring conformation to a nonplanar conformation characterized by the torsional angle of 20 degrees results in an energy increase of less than 2.5 kcal/mol. For some of them, it is less than 1.6 kcal/mol, which indicates that these molecules can change their conformation easily through intermolecular interactions. The results of the calculations reveal a linear relationship between the averaged rigidity constant and the relative energy for all planar TMNs. The changes of rings deformational energy imposed on -electron systems of TMNs by medium polarity are negligible (less than 0.05 kcal/mol). The aromaticity indices, based on nucleus-independent chemical shifts, indicate aromatic character of TMNs. The substitution increases the ring area more than the substitution. The increase of anisotropy of dipole polarizabilities with the decrease of the area of rings for all planar TMNs, dimethylnaphthalenes and methylnaphthalenes is noticed. PB - Wiley-Blackwell, Hoboken T2 - International Journal of Quantum Chemistry T1 - A theoretical study of conformational flexibility, magnetic properties, and polarizabilities of trimethylnaphthalenes VL - 113 IS - 15 SP - 1890 EP - 1898 DO - 10.1002/qua.24414 ER -
@article{ author = "Ostojić, Bojana and Misic, Slobodan and Đorđević, Dragana", year = "2013", abstract = "For almost all trimethylnaphthalenes (TMNs), the transition from a planar equilibrium ring conformation to a nonplanar conformation characterized by the torsional angle of 20 degrees results in an energy increase of less than 2.5 kcal/mol. For some of them, it is less than 1.6 kcal/mol, which indicates that these molecules can change their conformation easily through intermolecular interactions. The results of the calculations reveal a linear relationship between the averaged rigidity constant and the relative energy for all planar TMNs. The changes of rings deformational energy imposed on -electron systems of TMNs by medium polarity are negligible (less than 0.05 kcal/mol). The aromaticity indices, based on nucleus-independent chemical shifts, indicate aromatic character of TMNs. The substitution increases the ring area more than the substitution. The increase of anisotropy of dipole polarizabilities with the decrease of the area of rings for all planar TMNs, dimethylnaphthalenes and methylnaphthalenes is noticed.", publisher = "Wiley-Blackwell, Hoboken", journal = "International Journal of Quantum Chemistry", title = "A theoretical study of conformational flexibility, magnetic properties, and polarizabilities of trimethylnaphthalenes", volume = "113", number = "15", pages = "1890-1898", doi = "10.1002/qua.24414" }
Ostojić, B., Misic, S.,& Đorđević, D.. (2013). A theoretical study of conformational flexibility, magnetic properties, and polarizabilities of trimethylnaphthalenes. in International Journal of Quantum Chemistry Wiley-Blackwell, Hoboken., 113(15), 1890-1898. https://doi.org/10.1002/qua.24414
Ostojić B, Misic S, Đorđević D. A theoretical study of conformational flexibility, magnetic properties, and polarizabilities of trimethylnaphthalenes. in International Journal of Quantum Chemistry. 2013;113(15):1890-1898. doi:10.1002/qua.24414 .
Ostojić, Bojana, Misic, Slobodan, Đorđević, Dragana, "A theoretical study of conformational flexibility, magnetic properties, and polarizabilities of trimethylnaphthalenes" in International Journal of Quantum Chemistry, 113, no. 15 (2013):1890-1898, https://doi.org/10.1002/qua.24414 . .