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.accessioned2024-07-18T11:53:48Z
dc.date.available2024-07-18T11:53:48Z
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 (H-1 and C-13) were recorded and calculated using the gauge invariant atomic orbital (CIAO) 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. (C) 2012 Elsevier B.V. All rights reserved.
dc.identifier.issn1386-1425
dc.identifier.other1873-3557
dc.identifier.urihttp://akademikarsiv.cbu.edu.tr:4000/handle/123456789/5870
dc.language.isoEnglish
dc.publisherPERGAMON-ELSEVIER SCIENCE LTD
dc.subjectFT-RAMAN SPECTRA
dc.subjectAB-INITIO
dc.subjectFUNDAMENTAL VIBRATIONS
dc.subjectELECTRONIC-STRUCTURE
dc.subjectMOLECULAR-STRUCTURE
dc.subjectDIMERIC STRUCTURES
dc.subjectIR-SPECTRA
dc.subjectNMR
dc.subjectCOMPUTATIONS
dc.subjectTRANSITION
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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