XRD, Spectroscopic characterization (FT-IR, UV-Vis), Hirshfeld surface analysis and chemical activity of (E)-benzyl 2-((2S,3S,4R)-2,3,4-tris(benzyloxy)hex-5-enylidene) hydrazinecarboxylate

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dc.contributor.authorGultekin, Zeynep
dc.contributor.authorDemircioglu, Zeynep
dc.contributor.authorFrey, Wolfgang
dc.contributor.authorBuyukgungor, Orhan
dc.date.accessioned2025-03-23T19:39:36Z
dc.date.available2025-03-23T19:39:36Z
dc.date.issued2018
dc.departmentSinop Üniversitesi
dc.description.abstractThe title compound of (E)-benzyl 2-((2S,3S,4R)-2,3,4-tris(benzyloxy)hex-5-enylidene)hydrazinecarboxylate was synthesized and characterized by XRD, FT-IR and UV-Vis techniques. The intermolecular hydrogen bonds and pi-ring interactions were illustrated by the three-dimensional Hirshfeld surface (HS) analysis and by two-dimensional fingerprint plots (FP). The relative contributions of different interactions to the HS indicated that the all atoms contacted and their percentage of the total HS area. The optimized geometry results, the complete vibrational frequency and all other structural and electronic features obtained by energy were calculated by using density functional theory (DFT) B3LYP method with the help of 6-311G(d,p) basis set. The optimized geometry results, which were well represented by the X-ray data, showed that DFT/B3LYP 6-311G(d,p) was a suitable level of theory for title compound. In addition, local and global chemical descriptors (Fukui fuction analysis, frontier molecular orbitals and chemical activity), MEP, NBO, NLO, MPA and NPA which cannot be obtained by experimental ways, were calculated and investigated. From the recorded UV-Vis spectrum, the electronic properties such as excitation energy, key transition, wavelength, band gap and oscillator strength were evaluated by TD-DFT in methanol and gas phase. (C) 2018 Published by Elsevier B.V.
dc.description.sponsorshipCankin Karatekin University Research Fund [BAP: 2011/06]
dc.description.sponsorshipThe authors wish to acknowledge the financial support of this work under grant Cankin Karatekin University Research Fund (Grant number: BAP: 2011/06) and thank to Professor Volker Jager of Stuttgart University, Stuttgart, for helpful discussions.
dc.identifier.doi10.1016/j.molstruc.2018.05.076
dc.identifier.endpage387
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-85049307872
dc.identifier.scopusqualityQ1
dc.identifier.startpage375
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2018.05.076
dc.identifier.urihttps://hdl.handle.net/11486/6381
dc.identifier.volume1171
dc.identifier.wosWOS:000442193700041
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofJournal of Molecular Structure
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250323
dc.subjectX-ray diffraction method
dc.subjectSpectroscopic methodology
dc.subjectHirshfeld surfaces
dc.subjectLocal-global chemical descriptors
dc.titleXRD, Spectroscopic characterization (FT-IR, UV-Vis), Hirshfeld surface analysis and chemical activity of (E)-benzyl 2-((2S,3S,4R)-2,3,4-tris(benzyloxy)hex-5-enylidene) hydrazinecarboxylate
dc.typeArticle

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