Investigations on Stabilities and Intermolecular Interactions of Different Naphthalene Derivatives Dimers by Using B3LYP and M06-2X Density Functional Calculations

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dc.authoridYILDIZ, Murat/0000-0003-2746-4190
dc.authoridKarakaya, Mustafa/0000-0001-6663-9008
dc.contributor.authorKarakaya, M.
dc.contributor.authorCecek, A.
dc.contributor.authorUcun, F.
dc.contributor.authorYildiz, M.
dc.date.accessioned2025-03-23T19:31:41Z
dc.date.available2025-03-23T19:31:41Z
dc.date.issued2014
dc.departmentSinop Üniversitesi
dc.description.abstractIn 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.
dc.identifier.doi10.1134/S0036024414120127
dc.identifier.endpage2145
dc.identifier.issn0036-0244
dc.identifier.issn1531-863X
dc.identifier.issue12
dc.identifier.scopus2-s2.0-84958212506
dc.identifier.scopusqualityQ4
dc.identifier.startpage2137
dc.identifier.urihttps://doi.org/10.1134/S0036024414120127
dc.identifier.urihttps://hdl.handle.net/11486/5339
dc.identifier.volume88
dc.identifier.wosWOS:000344876600021
dc.identifier.wosqualityQ4
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherMaik Nauka/Interperiodica/Springer
dc.relation.ispartofRussian Journal of Physical Chemistry A
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250323
dc.subjectnaphthalene derivatives
dc.subjectdensity functional theory
dc.subjectM06-class functional method
dc.subjectvibration frequency
dc.titleInvestigations on Stabilities and Intermolecular Interactions of Different Naphthalene Derivatives Dimers by Using B3LYP and M06-2X Density Functional Calculations
dc.typeArticle

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