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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2012
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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 (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.
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Amines , Anisotropy , Benzyl Compounds , Electrons , Magnetic Resonance Spectroscopy , Models, Molecular , Molecular Conformation , Nonlinear Dynamics , Optical Phenomena , Quantum Theory , Spectrophotometry, Ultraviolet , Spectroscopy, Fourier Transform Infrared , Static Electricity , Thiophenes , Vibration , Chemical shift , Molecules , Organic compounds , Polarization , Population statistics , Quantum chemistry , Quantum theory , Spectroscopic analysis , Ultraviolet spectroscopy , (S) N benzyl 1 phenyl 5 (thiophen 3 yl) 4 pentyn 2 amine , (S)-N-benzyl-1-phenyl-5-(thiophen-3-yl)-4-pentyn-2-amine , amine , benzyl derivative , thiophene derivative , (S)-N-benzyl-1-phenyl-5-(thiophen-3-yl)-4-pentyn-2-amine , DFT , HOMO-LUMO , Non-linear optical properties , UV spectrum , anisotropy , article , chemical structure , chemistry , conformation , electron , infrared spectroscopy , light related phenomena , nonlinear system , nuclear magnetic resonance spectroscopy , quantum theory , static electricity , synthesis , ultraviolet spectrophotometry , vibration , Density functional theory