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dc.contributor.authorNavini, Nasim Yousefpour
dc.contributor.authorShojaei, S. H. Reza
dc.contributor.authorUyaver, Şahin
dc.date.accessioned2021-12-24T10:26:04Z
dc.date.available2021-12-24T10:26:04Z
dc.date.issued2020en_US
dc.identifier.citationNavini, N. Y., Shojaei, S. R., & Uyaver, S. (2021, March). An ab initio and DFT study of structure and conformers of glycerol. In AIP Conference Proceedings (Vol. 2334, No. 1, p. 070005). AIP Publishing LLC.en_US
dc.identifier.issn0094-243X
dc.identifier.urihttps://hdl.handle.net/20.500.12846/611
dc.description.abstractIn this paper, the effect of the simultaneous rotation of two different groups, hydroxyl (OH) and hydroxymethyl (CH2OH) groups, on the basic properties of Glycerol are comprehensively studied. Relative energies are reported at the HF/aug-cc-pVDZ, b3lyp/ aug-cc-pVDZ levels with corrections for zero-point vibrational energies. Structural parameters, Electric Dipole Moment and HOMO-LUMO energy gap of the identified conformers are also tabled. An inverse correlation between the relative energy and HOMO-LUMO energy gap is seen.en_US
dc.language.isoengen_US
dc.publisherAmerican Institute of Physicsen_US
dc.relation.isversionof10.1063/5.0045853en_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectGlycerolen_US
dc.subjectB3lypen_US
dc.subjectHFen_US
dc.subjectDipole Momenten_US
dc.subjectHOMOen_US
dc.subjectLUMOen_US
dc.subjectGliserolen_US
dc.subjectDipol Momentien_US
dc.titleAn Ab Initio and DFT study of structure and conformers of glycerolen_US
dc.typeconferenceObjecten_US
dc.relation.journalFourth International Conference of Mathematical Sciences (ICMS 2020)en_US
dc.contributor.authorID0000-0001-8776-3032en_US
dc.identifier.volume2334en_US
dc.relation.publicationcategoryKonferans Öğesi - Uluslararası - Kurum Öğretim Elemanıen_US
dc.contributor.departmentTAÜ, Fen Fakültesi, Enerji Bilimi ve Teknolojileri Bölümüen_US
dc.contributor.institutionauthorUyaver, Şahin
dc.identifier.wosqualityN/Aen_US
dc.identifier.scopusqualityN/Aen_US


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