Kose E.Atac A.Karabacak M.Karaca C.Eskici M.Karanfil A.2024-07-222024-07-22201213861425http://akademikarsiv.cbu.edu.tr:4000/handle/123456789/17626The 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.EnglishAminesBenzyl CompoundsElectronsHardnessMagnetic Resonance SpectroscopyModels, ChemicalMolecular ConformationNonlinear DynamicsOptical PhenomenaPyridinesQuantum TheorySolventsSpectrophotometry, UltravioletStatic ElectricityThermodynamicsVibrationChemical shiftNonlinear opticsNuclear magnetic resonanceOrganic compoundsPopulation statisticsQuantum chemistryQuantum theoryUltraviolet spectroscopy(S) N benzyl 1 phenyl 5 (pyridin 2 yl) pent 4 yn 2 amine(S)-N-benzyl-1-phenyl-5-(pyridin-2-yl)-pent-4-yn-2-amineaminebenzyl derivativepyridine derivativesolventAbsorption wavelengthsB3LYP methodBasis setsComputational studiesDensity functional theories (DFT)DFTFirst hyperpolarizabilitiesFT-IRFundamental vibrationsMolecular geometriesNMR chemical shiftsNon-linear optical materialOscillator strengthsPartial density of statePolarizabilitiesPopulation densitiesQuantum chemicalScaled Quantum MechanicsSpectroscopic characterizationSpectroscopic propertyTime dependent density functional theoryTotal energy distributionsUVVibrational modesVibrational wavenumbersarticlechemical modelchemistryconformationelectronhardnesslight related phenomenanonlinear systemnuclear magnetic resonance spectroscopyquantum theorystatic electricitysynthesisthermodynamicsultraviolet spectrophotometryvibrationDensity functional theoryArticle10.1016/j.saa.2012.06.041