Synthesis, analysis of spectroscopic and nonlinear optical properties of the novel compound: (S)-N-benzyl-1-phenyl-5-(thiophen-3-yl)-4-pentyn-2-amine

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dc.contributor.authorKarabacak M.
dc.contributor.authorKaraca C.
dc.contributor.authorAtac A.
dc.contributor.authorEskici M.
dc.contributor.authorKaranfil A.
dc.contributor.authorKose E.
dc.date.accessioned2024-07-22T08:19:18Z
dc.date.available2024-07-22T08:19:18Z
dc.date.issued2012
dc.description.abstractIn this study, a novel compound (S)-N-benzyl-1-phenyl-5-(thiophen-3-yl)-4- pentyn-2-amine (abbreviated as BPTPA) was synthesized and structurally characterized by FT-IR, NMR and UV spectroscopy. The molecular geometry and vibrational frequencies of BPTPA in the ground state have been calculated by using the density functional method (B3LYP) invoking 6-311++G(d,p) basis set. The geometry of the molecule was fully optimized, vibrational spectra were calculated. The fundamental vibrations were assigned on the basis of the total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method and PQS program. Total and partial density of state (TDOS and PDOS) and also overlap population density of state (OPDOS) diagrams analysis were given. The energy and oscillator strength of each excitation were calculated by time-dependent density functional theory (TD-DFT) results complements with the experimental findings. The NMR chemical shifts (1H and 13C) were recorded and calculated using the gauge invariant atomic orbital (GIAO) method. The dipole moment, linear polarizability and first hyperpolarizability values were also computed. The linear polarizability and first hyper polarizability of the studied molecule indicate that the compound is a good candidate of nonlinear optical materials. Finally, vibrational wavenumbers, absorption wavelengths and chemical shifts were compared with calculated values, and found to be in good agreement with experimental results. © 2012 Elsevier B.V. All rights reserved.
dc.identifier.DOI-ID10.1016/j.saa.2012.05.087
dc.identifier.issn13861425
dc.identifier.urihttp://akademikarsiv.cbu.edu.tr:4000/handle/123456789/17618
dc.language.isoEnglish
dc.subjectAmines
dc.subjectAnisotropy
dc.subjectBenzyl Compounds
dc.subjectElectrons
dc.subjectMagnetic Resonance Spectroscopy
dc.subjectModels, Molecular
dc.subjectMolecular Conformation
dc.subjectNonlinear Dynamics
dc.subjectOptical Phenomena
dc.subjectQuantum Theory
dc.subjectSpectrophotometry, Ultraviolet
dc.subjectSpectroscopy, Fourier Transform Infrared
dc.subjectStatic Electricity
dc.subjectThiophenes
dc.subjectVibration
dc.subjectChemical shift
dc.subjectMolecules
dc.subjectOrganic compounds
dc.subjectPolarization
dc.subjectPopulation statistics
dc.subjectQuantum chemistry
dc.subjectQuantum theory
dc.subjectSpectroscopic analysis
dc.subjectUltraviolet spectroscopy
dc.subject(S) N benzyl 1 phenyl 5 (thiophen 3 yl) 4 pentyn 2 amine
dc.subject(S)-N-benzyl-1-phenyl-5-(thiophen-3-yl)-4-pentyn-2-amine
dc.subjectamine
dc.subjectbenzyl derivative
dc.subjectthiophene derivative
dc.subject(S)-N-benzyl-1-phenyl-5-(thiophen-3-yl)-4-pentyn-2-amine
dc.subjectDFT
dc.subjectHOMO-LUMO
dc.subjectNon-linear optical properties
dc.subjectUV spectrum
dc.subjectanisotropy
dc.subjectarticle
dc.subjectchemical structure
dc.subjectchemistry
dc.subjectconformation
dc.subjectelectron
dc.subjectinfrared spectroscopy
dc.subjectlight related phenomena
dc.subjectnonlinear system
dc.subjectnuclear magnetic resonance spectroscopy
dc.subjectquantum theory
dc.subjectstatic electricity
dc.subjectsynthesis
dc.subjectultraviolet spectrophotometry
dc.subjectvibration
dc.subjectDensity functional theory
dc.titleSynthesis, analysis of spectroscopic and nonlinear optical properties of the novel compound: (S)-N-benzyl-1-phenyl-5-(thiophen-3-yl)-4-pentyn-2-amine
dc.typeArticle

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