An Ab Initio and DFT study of structure and conformers of glycerol

Basit Öğe Kaydı
dc.authorid0000-0001-8776-3032
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.issued2020
dc.departmentTAÜ, Fen Fakültesi, Enerji Bilimi ve Teknolojileri Bölümüen_US
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.
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.
dc.identifier.doi10.1063/5.0045853
dc.identifier.issn0094-243X
dc.identifier.scopus2-s2.0-85102284784
dc.identifier.scopusqualityN/A
dc.identifier.urihttps://hdl.handle.net/20.500.12846/611
dc.identifier.volume2334en_US
dc.identifier.wosWOS:000664201400073
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.institutionauthorUyaver, Şahin
dc.language.isoen
dc.publisherAmerican Institute of Physics
dc.relation.ispartofFourth International Conference of Mathematical Sciences (ICMS 2020)
dc.relation.publicationcategoryKonferans Öğesi - Uluslararası - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
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 glycerol
dc.typeConference Object

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