Crystal structure, spectroscopic investigations and quantum chemical calculation studies of (3aR,6S,7aR)-7a-bromo-6-methyl-2-[(4-methylphenyl)sulfonyl]-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole: A combined experimental and theoretical studies

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dc.contributor.authorAlasalvar, Can
dc.contributor.authorDemircan, Aydin
dc.contributor.authorKosar, Basak
dc.contributor.authorPekacar, Ali Ihsan
dc.contributor.authorBuyukgungor, Orhan
dc.date.accessioned2019-08-01T13:38:39Z
dc.date.available2019-08-01T13:38:39Z
dc.date.issued2016
dc.departmentNiğde ÖHÜ
dc.description.abstractThe crystal structure and spectroscopic properties of (3aR,65,7aR)-7a-bromo-6-methyl-2-[(4-methylphenyl)sulfonyl]-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole were determined by X-ray diffraction, IR and (CNMR)-C-13 and H-1 NMR spectroscopytechniques. We investigate molecular and crystal structure of the new sulfonamide, which was derived from an environmental friendly cyclization reaction in water. This work allow to the development of a stereo-selective tandem allylamine isomerization/Diels Alder cyclo-addition sequence led to rapid assembly of complex nitrogen containing heterocycles. The molecular geometry from X-ray determination, vibrational frequencies and NMR shifts values of the title compound in the ground state have been calculated by using CAM-B3LYP and B3LYP methods with 6-311++G(d,p) basis sets. The calculated results show that the optimized geometry can well regenerate the crystal structure and theoretical vibrational frequencies and chemical shift data are in good agreement with experimental data. Besides, it is examined nonlinear optic properties, molecular electrostatic potential map and HOMO-LUMO orbitals of the molecule. (C) 2016 Elsevier B.V. All rights reserved.
dc.identifier.doi10.1016/j.molstruc.2016.06.039
dc.identifier.endpage224
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-84976439358
dc.identifier.scopusqualityQ2
dc.identifier.startpage213
dc.identifier.urihttps://dx.doi.org/10.1016/j.molstruc.2016.06.039
dc.identifier.urihttps://hdl.handle.net/11480/3545
dc.identifier.volume1123
dc.identifier.wosWOS:000381833100027
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.institutionauthor[0-Belirlenecek]
dc.language.isoen
dc.publisherELSEVIER SCIENCE BV
dc.relation.ispartofJOURNAL OF MOLECULAR STRUCTURE
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectIMDA
dc.subjectCycloaddition
dc.subjectSulfonamide
dc.subjectEnvironmentally benign
dc.subjectCrystal structure
dc.subjectDFT
dc.titleCrystal structure, spectroscopic investigations and quantum chemical calculation studies of (3aR,6S,7aR)-7a-bromo-6-methyl-2-[(4-methylphenyl)sulfonyl]-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole: A combined experimental and theoretical studies
dc.typeArticle

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