Quantum Chemical, Spectroscopic, and X-Ray Diffraction Studies of N-diphenylphosphino-4-methylpiperidine Selenide (1)

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dc.contributor.authorSaracoglu, H.
dc.contributor.authorSarioz, O.
dc.contributor.authorOznergiz, S.
dc.date.accessioned2019-08-01T13:38:39Z
dc.date.available2019-08-01T13:38:39Z
dc.date.issued2014
dc.departmentNiğde ÖHÜ
dc.description.abstractThe title molecule, N-diphenylphosphino-4-methylpiperidine selenide(1), was prepared and characterized by elemental analysis, H-1-NMR, P-31-{H-1} NMR, IR, and X-ray single-crystal determination. The compound crystallizes in the monoclinic space group P 2(1)/c. In addition to the molecular geometry from X-ray determination, vibrational frequencies and gauge, including atomic orbital (GIAO) H-1- and P-31-{H-1} NMR chemical shift values of the title compound (1) in the ground state, were calculated using the Hartree-Fock and density functional methods with the 6-31G(d, p) basis set. The calculated results show that the optimized geometries can well reproduce the crystal structures. Besides, the theoretical vibrational frequencies and chemical shift values show good agreement with experimental values. The predicted nonlinear optical (NLO) properties of the title compound are greater than those of urea. In addition, density functional theory (DFT) calculations of the molecular electrostatic potentials (MEPs), frontier molecular orbitals (FMOs) of the title compound were carried out at the B3LYP/6-31G(d) level of theory.
dc.description.sponsorshipResearch Centre of Ondokuz Mayis University [F-425]; TUBITAK [110T572]
dc.description.sponsorshipThis study was financially supported by the Research Centre of Ondokuz Mayis University (Project No: F-425) and TUBITAK (Project no: 110T572).
dc.identifier.doi10.1080/15421406.2013.822302
dc.identifier.endpage63
dc.identifier.issn1542-1406
dc.identifier.issn1563-5287
dc.identifier.issue1
dc.identifier.scopus2-s2.0-84898403060
dc.identifier.scopusqualityQ4
dc.identifier.startpage47
dc.identifier.urihttps://dx.doi.org/10.1080/15421406.2013.822302
dc.identifier.urihttps://hdl.handle.net/11480/4191
dc.identifier.volume591
dc.identifier.wosWOS:000333951800006
dc.identifier.wosqualityQ4
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.institutionauthor[0-Belirlenecek]
dc.language.isoen
dc.publisherTAYLOR & FRANCIS LTD
dc.relation.ispartofMOLECULAR CRYSTALS AND LIQUID CRYSTALS
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectAminophosphines
dc.subjectcomputational chemistry
dc.subjectchalcogenides
dc.subjectNMR spectroscopy
dc.subjectX-ray structure determination
dc.titleQuantum Chemical, Spectroscopic, and X-Ray Diffraction Studies of N-diphenylphosphino-4-methylpiperidine Selenide (1)
dc.typeArticle

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