Conformational and electronic properties of N-methacryloyl-(L)-glutamic acid

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dc.contributor.authorParlak, Cemal
dc.contributor.authorKesan, Gurkan
dc.contributor.authorKazanci, Nadide
dc.contributor.authorRhyman, Lydia
dc.contributor.authorRamasami, Ponnadurai
dc.contributor.authorAlver, Ozgur
dc.contributor.authorAkgol, Sinan
dc.date.accessioned2019-10-27T11:07:21Z
dc.date.available2019-10-27T11:07:21Z
dc.date.issued2017
dc.departmentEge Üniversitesien_US
dc.description.abstractConformers of N-methacryloyl-(L)-glutamic acid (MAGA, C9H13NO5) in the gas phase, benzene or methanol environment were searched by the density functional theory (DFT) and time-dependent DFT. Selected conformational isomers based on potential energy surface analysis were studied by considering the structural and electronic properties. B3LYP functional, and HF and MP2 levels were used with the 6-31+G(d,p), 6-311+G(3df,p) and aug-cc-pVDZ basis sets. We explored the effect of medium on the conformational preferences, UV spectra and frontier molecular orbitals of the conformers. The outcomes of this research will be useful for future studies including moieties analogous to MAGA.en_US
dc.identifier.doi10.1080/00319104.2016.1233182
dc.identifier.endpage540en_US
dc.identifier.issn0031-9104
dc.identifier.issn1029-0451
dc.identifier.issn0031-9104en_US
dc.identifier.issn1029-0451en_US
dc.identifier.issue4en_US
dc.identifier.scopusqualityQ3en_US
dc.identifier.startpage532en_US
dc.identifier.urihttps://doi.org/10.1080/00319104.2016.1233182
dc.identifier.urihttps://hdl.handle.net/11454/32015
dc.identifier.volume55en_US
dc.identifier.wosWOS:000399466200011en_US
dc.identifier.wosqualityQ3en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherTaylor & Francis Ltden_US
dc.relation.ispartofPhysics and Chemistry of Liquidsen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectN-methacryloyl-(L)-glutamic aciden_US
dc.subjectDFTen_US
dc.subjectTDDFTen_US
dc.subjectsolvent effecten_US
dc.titleConformational and electronic properties of N-methacryloyl-(L)-glutamic aciden_US
dc.typeArticleen_US

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