Synthesis, spectral analysis, X-ray crystal structures and evaluation of chemical reactivity of five new benzoindazole derivatives through experimental and theoretical studies

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dc.authoridSAHIN, ZARIFE SIBEL/0000-0003-2745-7871
dc.authoridSahin, Onur/0000-0003-3765-3235
dc.authoridAsiri, Abdullah/0000-0001-7905-3209
dc.authoridTAIB, LAYLA/0000-0002-0942-7620
dc.contributor.authorTaib, Layla A.
dc.contributor.authorFaidallah, Hassan M.
dc.contributor.authorSahin, Zarife Sibel
dc.contributor.authorAsiri, Abdullah M.
dc.contributor.authorSahin, Onur
dc.contributor.authorArshad, Muhammad Nadeem
dc.date.accessioned2025-03-23T19:40:49Z
dc.date.available2025-03-23T19:40:49Z
dc.date.issued2014
dc.departmentSinop Üniversitesi
dc.description.abstractThe main purpose of this study was synthesis, X-ray, DFT and spectroscopic investigations of the title compounds (I-V). Five new compounds were synthesized and the detailed experimental results are reported. The crystal and molecular structures of the title compounds have been determined by IR, H-1 NMR, C-13 NMR and single-crystal X-ray diffraction. Molecular geometries from X-ray experiment of I-V in the ground state have been compared using the Density Functional Theory (DFT) with B3LYP/6-31G(d,p) basis set. In addition, the molecular electrostatic potential maps and frontier molecular orbitals were performed at B3LYP/6-31G(d,p) level of theory. DFT global chemical reactivity descriptors (chemical hardness, total energy, electronic chemical potential and electrophilicity) are calculated for the title molecules and used to predict their relative stability and reactivity. (C) 2014 Elsevier B.V. All rights reserved.
dc.description.sponsorshipKing Abdulaziz University (KAU) [T-001/431]; KAU
dc.description.sponsorshipThis paper was funded by King Abdulaziz University (KAU), under Grant No. (T-001/431). The authors, therefore, acknowledge technical and financial support of KAU.
dc.identifier.doi10.1016/j.molstruc.2014.07.033
dc.identifier.endpage279
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-84906961200
dc.identifier.scopusqualityQ1
dc.identifier.startpage272
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2014.07.033
dc.identifier.urihttps://hdl.handle.net/11486/6421
dc.identifier.volume1076
dc.identifier.wosWOS:000343613400034
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, Benzoindazole
dc.subjectDFT
dc.subjectMolecular electrostatic potential
dc.subjectChemical reactivity
dc.titleSynthesis, spectral analysis, X-ray crystal structures and evaluation of chemical reactivity of five new benzoindazole derivatives through experimental and theoretical studies
dc.typeArticle

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