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2-Propylamino-5-[4-(2-hydroxy-3,5-dichlorobenzylideneamino) phenyl]-1,3,4-thiadiazole: X-ray and DFT-calculated structures

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dc.contributor.authorKARAKUŞ, SEVGİ
dc.contributor.authorsSuleymanoglu, Nevin; Ustabas, Resat; Alpaslan, Yelda Bingoel; Coruh, Ufuk; Karakus, Sevgi; Rollas, Sevim
dc.date.accessioned2022-03-12T17:48:19Z
dc.date.available2022-03-12T17:48:19Z
dc.date.issued2010
dc.description.abstract2-Propylamino-5-[4-(2-hydroxy-3,5-dichlorobenzylideneamino) phenyl]-1,3,4-thiadiazole, formulated as C18H16Cl2N4OS (I), was synthesized. The crystal and molecular structure of (I) have been determined by H-1-NMR, IR, and X-ray single crystal diffraction. The compound (I) crystallizes in the monoclinic, space group P2(1)/c with unit cell parameters a = 9.0576(2) , b = 24.3382(8) , c = 9.0585(2) , M (r) = 407.31, V = 1851.13(9) (3), Z = 4, R (1) = 0.036, and wR (2) = 0.096. Molecular geometry from X-ray experiment of (I) in the ground state has been compared using the density functional method (B3LYP) with 6-31G(d) basis set. To determine conformational flexibility, molecular energy profile of (I) was obtained by semi-empirical (PM3) calculations with respect to selected degree of torsional freedom, which was varied from -180A degrees to +180A degrees in steps of 10A degrees. The results are indicative that the Schiff base, which contains a thiadiazole ring, prefers to be in E-configuration. In addition, molecular electrostatic potential, frontier molecular orbitals, and natural bond orbitals analysis were performed by the B3LYP/6-31G(d) method.
dc.identifier.doi10.1007/s11224-009-9523-z
dc.identifier.eissn1572-9001
dc.identifier.issn1040-0400
dc.identifier.urihttps://hdl.handle.net/11424/229934
dc.identifier.wosWOS:000274326400007
dc.language.isoeng
dc.publisherSPRINGER/PLENUM PUBLISHERS
dc.relation.ispartofSTRUCTURAL CHEMISTRY
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subject1,3,4-Thiadiazole
dc.subjectSchiff base
dc.subjectCrystal structure
dc.subjectTheoretical calculation
dc.subjectDENSITY-FUNCTIONAL THEORY
dc.subjectANTITUBERCULOSIS ACTIVITY
dc.subjectSCHIFF-BASES
dc.subjectHARTREE-FOCK
dc.subjectEXCHANGE
dc.subjectAPPROXIMATION
dc.subjectPOTENTIALS
dc.subjectGEOMETRIES
dc.subjectMOLECULES
dc.subjectANALOGS
dc.title2-Propylamino-5-[4-(2-hydroxy-3,5-dichlorobenzylideneamino) phenyl]-1,3,4-thiadiazole: X-ray and DFT-calculated structures
dc.typearticle
dspace.entity.typePublication
local.avesis.id838349bf-88c6-41e6-abce-654fba283b94
local.import.packageSS17
local.indexed.atWOS
local.indexed.atSCOPUS
local.journal.numberofpages7
oaire.citation.endPage65
oaire.citation.issue1
oaire.citation.startPage59
oaire.citation.titleSTRUCTURAL CHEMISTRY
oaire.citation.volume21
relation.isAuthorOfPublicationc93b8083-3f67-4147-bd81-8587eaba18ad
relation.isAuthorOfPublication.latestForDiscoveryc93b8083-3f67-4147-bd81-8587eaba18ad

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