Crystal structure, spectroscopic investigations. and quantum chemical calculational studies of N-diphenylphosphino-4-methylpiperidine sulfide

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dc.contributor.authorSaracoglu, Hanife
dc.contributor.authorSarioz, Ozlem
dc.contributor.authorOznergiz, Sena
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 sulfide (I), has been synthesized and characterized by elemental analysis, H-1 NMR, P-31 NMR, IR and X-ray single-crystal determination. The molecular geometry from X-ray determination, vibrational frequencies and gauge, including atomic orbital (GIAO) H-1 NMR and P-31 NMR chemical shift values of the title compound (I) in the ground state have been calculated using the density functional theory with the 6-31G(d), 6-31G(d,p) and 6-311G(d,p) basis sets. The calculated results show that the optimized geometry can well reproduce the crystal structure, and theoretical vibrational frequencies and chemical shift values show good agreement with experimental values. The predicted nonlinear optical properties of the title compound are greater than those of urea. In addition, DFT calculations of the molecular electrostatic potentials, frontier molecular orbitals of the title compound were carried out at the B3LYP/6-31G(d) level of theory. (C) 2014 Elsevier B.V. All rights reserved.
dc.description.sponsorshipResearch Centre of Ondokuz Mayis University [F-425]; TUBITAK [110T572]
dc.description.sponsorshipThis study was supported financially by the Research Centre of Ondokuz Mayis University (Project No: F-425) and TUBITAK (Project No: 110T572).
dc.identifier.doi10.1016/j.molstruc.2013.12.087
dc.identifier.endpage177
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-84894240207
dc.identifier.scopusqualityQ2
dc.identifier.startpage170
dc.identifier.urihttps://dx.doi.org/10.1016/j.molstruc.2013.12.087
dc.identifier.urihttps://hdl.handle.net/11480/4174
dc.identifier.volume1063
dc.identifier.wosWOS:000334082100020
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.subjectAminophosphines
dc.subjectChalcogenides
dc.subjectComputational chemistry
dc.subjectNon-linear optics
dc.subjectNMR spectroscopy
dc.titleCrystal structure, spectroscopic investigations. and quantum chemical calculational studies of N-diphenylphosphino-4-methylpiperidine sulfide
dc.typeArticle

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