Investigations on Stabilities and Intermolecular Interactionsof Different Naphthalene Derivatives Dimers by Using B3LYPand M06 2X Density Functional Calculations
Yazarlar (4)
Prof. Dr. Mustafa KARAKAYA Sinop Üniversitesi, Türkiye
A. Çiçek
Süleyman Demirel Üniversitesi, Türkiye
Süleyman Demirel Üniversitesi, Türkiye
F. Ucun
Süleyman Demirel Üniversitesi, Türkiye
Süleyman Demirel Üniversitesi, Türkiye
M. Yildiz
Karamanoğlu Mehmetbey Üniversitesi, Türkiye
Karamanoğlu Mehmetbey Üniversitesi, Türkiye
| Makale Türü |
Özgün Makale
(SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale)
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| Dergi Adı | Russian Journal of Physical Chemistry A (Q4) | ||
| Dergi ISSN | 0036-0244 Dergi Bilgileri (2014) | ||
| Dergi Tarandığı Indeksler | SCI | ||
| Makale Dili | İngilizce | Basım Tarihi | 12-2014 |
| Kabul Tarihi | – | Yayınlanma Tarihi | 06-11-2014 |
| Cilt / Sayı / Sayfa | 88 / 12 / 2137–2145 | DOI | 10.1134/S0036024414120127 |
| Makale Linki | http://link.springer.com/journal/volumesAndIssues/11504 | ||
| UAK Araştırma Alanları |
Atom, Molekül ve Lazer Fiziği
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| 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 … |
| Anahtar Kelimeler |
| density functional theory | M06-class functional method | naphthalene derivatives | vibration frequency |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 3 |
| Scopus | 3 |
| Google Scholar | 2 |