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Crystal Structure, Hirshfeld Surface Analysis and DFT Study of (5E,5'E,6Z,6 Hydrazono]-3,3 2.5-Hydrate

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dc.authorscopusid8871828200
dc.authorscopusid56152018700
dc.authorscopusid57211033018
dc.authorscopusid58018218500
dc.authorscopusid35195493200
dc.authorscopusid57205261244
dc.authorscopusid57201620841
dc.authorwosidFaizi, Serajul Haque/M-1926-2013
dc.authorwosidKurbanova, Malahat/Gvt-7803-2022
dc.authorwosidCemberci, Mustafa/Ado-2066-2022
dc.authorwosidFaizi, Serajul/M-1926-2013
dc.authorwosidDege, Necmi/B-2545-2016
dc.authorwosidN, Dege/B-2545-2016
dc.contributor.authorKurbanova, Malahat Musrat
dc.contributor.authorFaizi, Md Serajul Haque
dc.contributor.authorCinar, Emine Berrin
dc.contributor.authorJamal, Asif
dc.contributor.authorCemberci, Mustafa
dc.contributor.authorSadigova, Arzu
dc.contributor.authorNabi, Tahera
dc.contributor.authorIDFaizi, Serajul Haque/0000-0002-4678-9508
dc.contributor.authorIDKurbanova, Malahat/0000-0001-9857-9505
dc.contributor.authorIDJamal, Asif/0000-0002-7203-116X
dc.contributor.authorIDN, Dege/0000-0003-0660-4721
dc.contributor.authorIDAskerov, Rizvan/0000-0001-5534-6568
dc.date.accessioned2025-12-11T01:35:22Z
dc.date.issued2023
dc.departmentOndokuz Mayıs Üniversitesien_US
dc.department-temp[Kurbanova, Malahat Musrat; Sadigova, Arzu; Askerov, Rizvan] Baku State Univ, Organ Chem Dept, Z Khalilov 23, AZ-1148 Baku, Azerbaijan; [Faizi, Md Serajul Haque; Jamal, Asif] BRA Bihar Univ, Langat Singh Coll, PG Dept Chem, Muzaffarpur 842001, Bihar, India; [Cinar, Emine Berrin; Cemberci, Mustafa] Ondokuz Mayis Univ, Fac Arts & Sci, Dept Phys, TR-55200 Samsun, Turkiye; [Dege, Necmi] Ondokuz Mayis Univ, Fac Sci, Dept Phys, TR-55200 Samsun, Turkiye; [Nabi, Tahera] Fac Chem, Karte E Chahar, Kabul, Afghanistanen_US
dc.descriptionFaizi, Serajul Haque/0000-0002-4678-9508; Kurbanova, Malahat/0000-0001-9857-9505; Jamal, Asif/0000-0002-7203-116X; N, Dege/0000-0003-0660-4721; Askerov, Rizvan/0000-0001-5534-6568en_US
dc.description.abstractThe title compound, C30H34F2N6O2.2.5H(2)O, was obtained by condensation of 2-[2-(4-fluorophenyl)hydrazono]-5,5-dimethylcyclohexan-1,3-dione with ethylenediamine in ethanol and crystallized as a 1:2.5 hydrate in space group C2/c. The two independent molecules, with approximate crystallographic C-2 symmetries, have different conformations and packing environments, are stabilized molecules. A Hirshfeld surface analysis showed that H...H contacts make by far the largest (48-50%) contribution to the crystal packing. From DFT calculations, the LUMO-HOMO energy gap of the molecule is 0.827 eV.en_US
dc.description.woscitationindexEmerging Sources Citation Index
dc.identifier.doi10.1107/S2056989023001895
dc.identifier.endpage+en_US
dc.identifier.issn2056-9890
dc.identifier.pmid37057023
dc.identifier.scopus2-s2.0-85159625713
dc.identifier.scopusqualityQ3
dc.identifier.startpage297en_US
dc.identifier.urihttps://doi.org/10.1107/S2056989023001895
dc.identifier.urihttps://hdl.handle.net/20.500.12712/44706
dc.identifier.volume79en_US
dc.identifier.wosWOS:000968167500010
dc.language.isoenen_US
dc.publisherInt Union Crystallographyen_US
dc.relation.ispartofActa Crystallographica Section E-Crystallographic Communicationsen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectCrystal Structureen_US
dc.subjectCondensationen_US
dc.subjectCrystal Packingen_US
dc.subjectDensity Functional Theoryen_US
dc.subjectHirshfeld Surface Analysisen_US
dc.subjectHydrogen Bondingen_US
dc.titleCrystal Structure, Hirshfeld Surface Analysis and DFT Study of (5E,5'E,6Z,6 Hydrazono]-3,3 2.5-Hydrateen_US
dc.typeArticleen_US
dspace.entity.typePublication

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