Theoretical study on gas-phase conformations and vibrational assignment of methylphenidate

Basit Öğe Kaydı
dc.authoridOZISIK, HACI -- 0000-0002-4011-1720;
dc.contributor.authorBayarı, Sevgi Haman
dc.contributor.authorSeymen, Başak
dc.contributor.authorÖzışık, Hacı
dc.contributor.authorSa?lam, Semran
dc.date.accessioned13.07.201910:50:10
dc.date.accessioned2019-07-16T09:14:49Z
dc.date.available13.07.201910:50:10
dc.date.available2019-07-16T09:14:49Z
dc.date.issued2009
dc.departmentFen-Edebiyat Fakültesi
dc.description.abstractThe molecular geometry, the normal mode frequencies and corresponding vibrational assignments of methylphenidate in the ground state were performed by DFT/B3LYP level of theory using the 6-311++G(d, p) basis set. Harmonic vibrational frequencies were calculated. The complete assignments were performed on the basis of the total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method. The conformational stabilities and optimized geometrical parameters have been carried out with density functional theory with 6-311++G(d,p) basic set by the DFT/B3LYP method. The frequency calculations have been performed with DFT to study the vibrational properties and their dependence on the molecular conformation.
dc.description.sponsorshipGazi University [05/2007-22]
dc.description.sponsorshipThis work was supported by Gazi University, BAP Research Projects, and No. 05/2007-22.
dc.identifier.doi10.1016/j.theochem.2008.09.014
dc.identifier.endpage25en_US
dc.identifier.issn0166-1280
dc.identifier.issue01.Maren_US
dc.identifier.scopusqualityN/A
dc.identifier.startpage17en_US
dc.identifier.urihttps://doi.org/10.1016/j.theochem.2008.09.014
dc.identifier.urihttps://hdl.handle.net/20.500.12451/4161
dc.identifier.volume893en_US
dc.identifier.wosWOS:000261972300004
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherELSEVIER SCIENCE BV
dc.relation.ispartofJOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectMethylphenidate
dc.subjectConformation
dc.subjectDFT Calculations
dc.subjectIR Spectra
dc.subjectScaled Quantum Mechanics (SQM)
dc.titleTheoretical study on gas-phase conformations and vibrational assignment of methylphenidate
dc.typeArticle

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