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dc.contributor.authorSayin, Koray
dc.contributor.authorKarakas, Duran
dc.date.accessioned2019-07-27T12:10:23Z
dc.date.accessioned2019-07-28T09:38:16Z
dc.date.available2019-07-27T12:10:23Z
dc.date.available2019-07-28T09:38:16Z
dc.date.issued2018
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.urihttps://dx.doi.org/10.1016/j.molstruc.2018.01.016
dc.identifier.urihttps://hdl.handle.net/20.500.12418/6302
dc.descriptionWOS: 000425556200007en_US
dc.description.abstractQuantum chemical calculations are performed over some boron complexes with levofloxacin. Boron complex with fluorine atoms are optimized at three different methods (HF, B3LYP and M062X) with 6-31 + G(d) basis set. The best level is determined as M062X/6-31 G(d) by comparison of experimental and calculated results of complex (1). The other complexes are optimized by using the best level. Structural properties, IR and NMR spectrum are examined in detail. Biological activities of mentioned complexes are investigated by some quantum chemical descriptors and molecular docking analyses. As a result, biological activities of complex (2) and (4) are close to each other and higher than those of other complexes. Additionally, NLO properties of mentioned complexes are investigated by some quantum chemical parameters. It is found that complex (3) is the best candidate for NLO applications. (C) 2018 Elsevier B.V. All rights reserved.en_US
dc.description.sponsorshipScientific Research Project Fund of Cumhuriyet University [F-492]en_US
dc.description.sponsorshipThis research was made possible by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). This work is supported by the Scientific Research Project Fund of Cumhuriyet University under the project number F-492.en_US
dc.language.isoengen_US
dc.publisherELSEVIER SCIENCE BVen_US
dc.relation.isversionof10.1016/j.molstruc.2018.01.016en_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectLevofloxacin boron complexesen_US
dc.subjectModelling studiesen_US
dc.subjectBiological activityen_US
dc.subjectMolecular dockingen_US
dc.subjectNLO propertiesen_US
dc.titleQuantum chemical investigation of levofloxacin-boron complexes: A computational approachen_US
dc.typearticleen_US
dc.relation.journalJOURNAL OF MOLECULAR STRUCTUREen_US
dc.contributor.department[Sayin, Koray -- Karakas, Duran] Cumhuriyet Univ, Fac Sci, Dept Chem, TR-58140 Sivas, Turkeyen_US
dc.identifier.volume1158en_US
dc.identifier.endpage65en_US
dc.identifier.startpage57en_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US


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