Theoretical studies of molecular structure and vibrational spectra of melaminium acetate acetic acid solvate monohydrate

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dc.contributor.authorPekparlak, A.
dc.contributor.authorAvci, D.
dc.contributor.authorComert, H.
dc.contributor.authorAtalay, Y.
dc.date.accessioned2024-03-13T10:35:09Z
dc.date.available2024-03-13T10:35:09Z
dc.date.issued2010
dc.departmentİstanbul Beykent Üniversitesien_US
dc.description.abstractThe molecular geometry and vibrational frequencies of melaminium acetate acetic acid solvate monohydrate in the ground state have been calculated by using the Hartree-Fock (HF) and density functional method (B3LYP) with 6-31++G(d,p) basis set. The results of the optimized molecular structure are presented and compared with the experimental X-ray diffraction. The molecule contains the weak hydrogen bonds of N-H ... O and O-H ... O types, and those bonds are calculated with HF and DFT method. The computed vibrational frequencies were used to determine the types of molecular motions associated with each of the experimental bands observed. In addition, calculated results are related to the linear correlation plot of computed data versus experimental geometric parameters and IR data. (C) 2010 Elsevier B.V. All rights reserved.en_US
dc.description.sponsorshipSapanca Municipalityen_US
dc.description.sponsorshipAuthors would like to thank to Ibrahim USLU, mayor of Sapanca Municipality, for financial support.en_US
dc.identifier.doi10.1016/j.saa.2010.06.037
dc.identifier.endpage702en_US
dc.identifier.issn1386-1425
dc.identifier.issn1873-3557
dc.identifier.issue3en_US
dc.identifier.pmid20692201en_US
dc.identifier.scopus2-s2.0-78049461164en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.startpage696en_US
dc.identifier.urihttps://doi.org/10.1016/j.saa.2010.06.037
dc.identifier.urihttps://hdl.handle.net/20.500.12662/4273
dc.identifier.volume77en_US
dc.identifier.wosWOS:000282672100020en_US
dc.identifier.wosqualityQ2en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.indekslendigikaynakPubMeden_US
dc.language.isoenen_US
dc.publisherPergamon-Elsevier Science Ltden_US
dc.relation.ispartofSpectrochimica Acta Part A-Molecular And Biomolecular Spectroscopyen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectMelaminium acetate acetic acid solvateen_US
dc.subjectmonohydrateen_US
dc.subjectDFTen_US
dc.subjectHFen_US
dc.subjectHydrogen bondsen_US
dc.subjectIR and Raman spectraen_US
dc.titleTheoretical studies of molecular structure and vibrational spectra of melaminium acetate acetic acid solvate monohydrateen_US
dc.typeArticleen_US

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