DFT explorations of quadrupole coupling constants for planar 5-fluorouracil pairs

dc.citation.epage73en_US
dc.citation.spage67en_US
dc.citation.volumeNumber1090en_US
dc.contributor.authorMirzaei, M.en_US
dc.contributor.authorGülseren, O.en_US
dc.contributor.authorHadipour, N.en_US
dc.date.accessioned2018-04-12T10:55:42Z
dc.date.available2018-04-12T10:55:42Z
dc.date.issued2016-08en_US
dc.departmentDepartment of Physicsen_US
dc.description.abstractAtomic scale properties of quadrupole coupling constants (CQ) have been evaluated for singular and paired 5-fluorouracil (FU) models. Structural possibilities and properties for various types of hydrogen bonded (HB) homo pairs of FU have been investigated based on density functional theory (DFT) calculations. The models have been optimized to obtain the minimum energy level structures and only the planar molecular pairs have been considered. Various types of HB interactions have also managed the molecular shapes for the FU pairs. Different types of energies and also electron transferring properties have been investigated by the evaluated optimized properties. The atomic scale results indicated different strengths of HB interactions for FU pairs according to the changes of CQ properties for atoms in the singular and paired systems depending on the strength of interactions.en_US
dc.identifier.doi10.1016/j.comptc.2016.06.004en_US
dc.identifier.issn2210-271X
dc.identifier.urihttp://hdl.handle.net/11693/36860
dc.language.isoEnglishen_US
dc.publisherElsevieren_US
dc.relation.isversionofhttps://doi.org/10.1016/j.comptc.2016.06.004en_US
dc.source.titleComputational and Theoretical Chemistryen_US
dc.subjectDensity functional theoryen_US
dc.subjectFluorouracilen_US
dc.subjectHydrogen bonden_US
dc.subjectQuadrupole coupling constanten_US
dc.titleDFT explorations of quadrupole coupling constants for planar 5-fluorouracil pairsen_US
dc.typeArticleen_US

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