Synthesis, spectroscopic characterization and quantum chemical computational studies of (S)-N-benzyl-1-phenyl-5-(pyridin-2-yl)-pent-4-yn-2- amine

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dc.contributor.authorKose E.
dc.contributor.authorAtac A.
dc.contributor.authorKarabacak M.
dc.contributor.authorKaraca C.
dc.contributor.authorEskici M.
dc.contributor.authorKaranfil A.
dc.date.accessioned2024-07-22T08:19:18Z
dc.date.available2024-07-22T08:19:18Z
dc.date.issued2012
dc.description.abstractThe synthesis and characterization of a novel compound (S)-N-benzyl-1- phenyl-5-(pyridin-2-yl)-pent-4-yn-2-amine (abbreviated as BPPPYA) was presented in this study. The spectroscopic properties of the compound were investigated by FT-IR, NMR and UV spectroscopy experimentally and theoretically. The molecular geometry and vibrational frequencies of the BPPPYA in the ground state were calculated by using density functional theory (DFT) B3LYP method invoking 6-311++G(d,p) basis set. The geometry of the BPPPYA was fully optimized, vibrational spectra were calculated and 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. The results of the energy and oscillator strength calculated by time-dependent density functional theory (TD-DFT) and CIS approach complement with the experimental findings. Total and partial density of state (TDOS and PDOS) and also overlap population density of state (COOP or OPDOS) diagrams analysis were presented. The theoretical NMR chemical shifts (1H and 13C) complement with experimentally measured ones. The dipole moment, linear polarizability and first hyperpolarizability values were also computed. The linear polarizabilities and first hyper polarizabilities of the studied molecule indicate that the compound is a good candidate of nonlinear optical materials. The calculated vibrational wavenumbers, absorption wavelengths and chemical shifts showed the best agreement with the experimental results. © 2012 Elsevier B.V. All rights reserved.
dc.identifier.DOI-ID10.1016/j.saa.2012.06.041
dc.identifier.issn13861425
dc.identifier.urihttp://akademikarsiv.cbu.edu.tr:4000/handle/123456789/17626
dc.language.isoEnglish
dc.subjectAmines
dc.subjectBenzyl Compounds
dc.subjectElectrons
dc.subjectHardness
dc.subjectMagnetic Resonance Spectroscopy
dc.subjectModels, Chemical
dc.subjectMolecular Conformation
dc.subjectNonlinear Dynamics
dc.subjectOptical Phenomena
dc.subjectPyridines
dc.subjectQuantum Theory
dc.subjectSolvents
dc.subjectSpectrophotometry, Ultraviolet
dc.subjectStatic Electricity
dc.subjectThermodynamics
dc.subjectVibration
dc.subjectChemical shift
dc.subjectNonlinear optics
dc.subjectNuclear magnetic resonance
dc.subjectOrganic compounds
dc.subjectPopulation statistics
dc.subjectQuantum chemistry
dc.subjectQuantum theory
dc.subjectUltraviolet spectroscopy
dc.subject(S) N benzyl 1 phenyl 5 (pyridin 2 yl) pent 4 yn 2 amine
dc.subject(S)-N-benzyl-1-phenyl-5-(pyridin-2-yl)-pent-4-yn-2-amine
dc.subjectamine
dc.subjectbenzyl derivative
dc.subjectpyridine derivative
dc.subjectsolvent
dc.subjectAbsorption wavelengths
dc.subjectB3LYP method
dc.subjectBasis sets
dc.subjectComputational studies
dc.subjectDensity functional theories (DFT)
dc.subjectDFT
dc.subjectFirst hyperpolarizabilities
dc.subjectFT-IR
dc.subjectFundamental vibrations
dc.subjectMolecular geometries
dc.subjectNMR chemical shifts
dc.subjectNon-linear optical material
dc.subjectOscillator strengths
dc.subjectPartial density of state
dc.subjectPolarizabilities
dc.subjectPopulation densities
dc.subjectQuantum chemical
dc.subjectScaled Quantum Mechanics
dc.subjectSpectroscopic characterization
dc.subjectSpectroscopic property
dc.subjectTime dependent density functional theory
dc.subjectTotal energy distributions
dc.subjectUV
dc.subjectVibrational modes
dc.subjectVibrational wavenumbers
dc.subjectarticle
dc.subjectchemical model
dc.subjectchemistry
dc.subjectconformation
dc.subjectelectron
dc.subjecthardness
dc.subjectlight related phenomena
dc.subjectnonlinear system
dc.subjectnuclear magnetic resonance spectroscopy
dc.subjectquantum theory
dc.subjectstatic electricity
dc.subjectsynthesis
dc.subjectthermodynamics
dc.subjectultraviolet spectrophotometry
dc.subjectvibration
dc.subjectDensity functional theory
dc.titleSynthesis, spectroscopic characterization and quantum chemical computational studies of (S)-N-benzyl-1-phenyl-5-(pyridin-2-yl)-pent-4-yn-2- amine
dc.typeArticle

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