Investigations on Stabilities and Intermolecular Interactions of Different Naphthalene Derivatives Dimers by Using B3LYP and M06-2X Density Functional Calculations
[ X ]
Tarih
2014
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Maik Nauka/Interperiodica/Springer
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
In this paper, the stabilities and hydrogen bond interactions of 4-chloro-1-naphthol,1-hydrox-ynaphthalene and 1,4-dihydroxynaphthalene dimers have been theoretically investigated by means of study on binding energies with nonlocal hybrid three-parameter Lee-Yang-Parr, B3LYP, and M06-class functional calculations. Calculations on dimers aim to provide as a test of the efficacy of M06 calculations for intermolecular interaction calculations and more strongly bound systems. For hydroxyl-and halo-substituted derivatives of naphthalene, total electronic energies, their correction for the zero point vibrational energies with some calculated thermodynamic properties and their relative differences are together in order to discuss the rotamer structures. Static (hyper) polarizabilities and the electric dipole moments, frontier molecular orbital energy gaps and the relationships between them have been interpreted. Generally, they are seen that the calculated geometric parameters and spectral results were in a good agreement with the corresponding experimental data.
Açıklama
Anahtar Kelimeler
naphthalene derivatives, density functional theory, M06-class functional method, vibration frequency
Kaynak
Russian Journal of Physical Chemistry A
WoS Q Değeri
Q4
Scopus Q Değeri
Q4
Cilt
88
Sayı
12
