Complexation Energies and Electronic-Structural Properties of Adamantane Derivatives: A DFT Study

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dc.contributor.authorKarakaya, Mustafa
dc.date.accessioned2025-03-23T19:17:20Z
dc.date.available2025-03-23T19:17:20Z
dc.date.issued2019
dc.departmentSinop Üniversitesi
dc.description.abstractThis article is an investigation related to the complexation energies, binding abilities, frontier molecular orbital’s energy gaps and dipole moments on dimeric forms of 1-adamantanol, 1-adamantanemethylamine and 1-adamantanecarboxylic acid as the adamantane derivatives. All the optimizations, counterpoise corrections and complexation energy computations have been achieved by density functional theory with B3LYP and WB97XD functionals. In all counterpoise calculations have been used the empirical dispersion method with B3LYP and WB97XD for non-covalent interactions. The more favorable complexation energies have been obtained by B3LYP with the addition of dispersion correction. In addition, the images mapped with total density and electrostatic potential have been obtained in this study. © 2019, Adiyaman University. All rights reserved.
dc.description.sponsorshipSinop Üniversitesi, (MMF-1901.14-01)
dc.identifier.doi10.37094/adyujsci.546498
dc.identifier.endpage302
dc.identifier.issn2147-1630
dc.identifier.issue2
dc.identifier.scopus2-s2.0-85095710084
dc.identifier.scopusqualityQ3
dc.identifier.startpage290
dc.identifier.trdizinid430150
dc.identifier.urihttps://doi.org/10.37094/adyujsci.546498
dc.identifier.urihttps://search.trdizin.gov.tr/tr/yayin/detay/430150
dc.identifier.urihttps://hdl.handle.net/11486/4314
dc.identifier.volume9
dc.indekslendigikaynakScopus
dc.indekslendigikaynakTR-Dizin
dc.institutionauthorKarakaya, Mustafa
dc.language.isoen
dc.publisherAdiyaman University
dc.relation.ispartofAdiyaman University Journal of Science
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.snmzKA_Scopus_20250323
dc.subjectAdamantane derivatives
dc.subjectComplexation energy
dc.subjectDensity functional theory
dc.titleComplexation Energies and Electronic-Structural Properties of Adamantane Derivatives: A DFT Study
dc.title.alternativeAdamantan Türevlerinin Kompleksleşme Enerjileri ve Elektronik-Yapısal Özellikleri: Bir DFT Çalışması
dc.typeArticle

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