title: 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.
abstract: In 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 ((1)H and (13)C) 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.
authors: Department of Physics, Afyon Kocatepe University, Afyonkarahisar, Turkey. karabacak@aku.edu.tr
authors: Mehmet
authors: M
authors: Karabacak
authors: Caglar
authors: C
authors: Karaca
authors: Ahmet
authors: A
authors: Atac
authors: Mustafa
authors: M
authors: Eskici
authors: Abdullah
authors: A
authors: Karanfil
authors: Etem
authors: E
authors: Kose
mesh_terms: D000588:Amines / Q000138:chemical synthesis* / Q000737:chemistry*; D016880:Anisotropy; D001593:Benzyl Compounds / Q000737:chemistry*; D004583:Electrons; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D008968:Molecular Conformation; D017711:Nonlinear Dynamics; D055620:Optical Phenomena; D011789:Quantum Theory; D013056:Spectrophotometry, Ultraviolet; D017550:Spectroscopy, Fourier Transform Infrared; D055672:Static Electricity; D013876:Thiophenes / Q000737:chemistry*; D014732:Vibration
chemical_list: C578294:(S)-N-benzyl-1-phenyl-5-(thiophen-3-yl)-4-pentyn-2-amine; D000588:Amines; D001593:Benzyl Compounds; D013876:Thiophenes