Determination of conformational and spectroscopic features of ethyl trans-alfa-cyano-3-indole-acrylate compound: An experimental and quantum chemical study
Küçük Resim Yok
Tarih
2013
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
The optimized geometrical structure, vibrational and electronic transitions, chemical shifts and non-linear optical properties of ethyl trans-alfa-cyano-3-indole-acrylate (C14H12N 2O2) compound were presented in this study. The ground state geometrical structure and vibrational wavenumbers were carried out by using density functional (DFT/B3LYP) method with 6-311++G(d,p) as basis set. The vibrational spectra of title compound were recorded in solid state with FT-IR and FT-Raman in the range of 4000-400 cm-1 and 4000-10 cm -1, respectively. The fundamental assignments were done on the basis of the total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanical (SQM) method. The 1H, 13C and DEPT NMR spectra were recorded in DMSO solution, and gauge-invariant atomic orbitals (GIAO) method was used to predict the isotropic chemical shifts. The UV-Vis absorption spectra of the compound were recorded in the range of 200-800 nm in various solvents of different polarity (acetone, benzene, chlorobenzene, chloroform, DMSO, ethanol, methanol and toluene). Solvent effects were calculated using TD-DFT and CIS method. To investigate the non-linear optical properties, the polarizability, anisotropy of polarizability and molecular first hyperpolarizability were computed. A detailed description of spectroscopic behaviors of compound was given based on the comparison of experimental measurements and theoretical computations. © 2012 Elsevier B.V. All rights reserved.
Açıklama
Anahtar Kelimeler
DFT, TD-DFT and CIS method, Ethyl trans-alfa-cyano-3-indole-acrylate, FT-IR and FT-Raman spectra, NMR and UV-Vis spectra, Atomic orbital, Basis sets, Density functionals, DFT, TD-DFT and CIS method, Electronic transition, Ethyl trans-alfa-cyano-3-indole-acrylate, Experimental measurements, First hyperpolarizabilities, FT-Raman, FTIR and FT-Raman spectra, Geometrical structure, Isotropic chemical shifts, NMR spectrum, Non-linear optical properties, Polarizabilities, Quantum chemical studies, Quantum mechanical, Solvent effects, Spectroscopic behavior, Spectroscopic features, Title compounds, Total energy distributions, UV-VIS absorption spectra, UV-vis spectra, Vibrational modes, Vibrational wavenumbers, Acetone, Benzene, Chemical shift, Ethanol, Geometry, Methanol, Nuclear magnetic resonance spectroscopy, Optical properties, Polarization, Quantum chemistry, Quantum theory, Toluene, Ultraviolet spectroscopy, Organic solvents, acrylic acid, acrylic acid derivative, alcohol, ethyl trans alfa cyano 3 indole acrylate, ethyl trans-alfa-cyano-3-indole-acrylate, indole derivative, methanol, article, chemical structure, chemistry, computer simulation, conformation, electron, infrared spectroscopy, nonlinear system, nuclear magnetic resonance spectroscopy, quantum theory, Raman spectrometry, solution and solubility, ultraviolet spectrophotometry, vibration, Acrylates, Computer Simulation, Electrons, Ethanol, Indoles, Magnetic Resonance Spectroscopy, Methanol, Models, Molecular, Molecular Conformation, Nonlinear Dynamics, Quantum Theory, Solutions, Spectrophotometry, Ultraviolet, Spectroscopy, Fourier Transform Infrared, Spectrum Analysis, Raman, Vibration, DFT, TD-DFT and CIS method, Ethyl trans-alfa-cyano-3-indole-acrylate, FT-IR and FT-Raman spectra, NMR and UV-Vis spectra, Atomic orbital, Basis sets, Density functionals, DFT, TD-DFT and CIS method, Electronic transition, Ethyl trans-alfa-cyano-3-indole-acrylate, Experimental measurements, First hyperpolarizabilities, FT-Raman, FTIR and FT-Raman spectra, Geometrical structure, Isotropic chemical shifts, NMR spectrum, Non-linear optical properties, Polarizabilities, Quantum chemical studies, Quantum mechanical, Solvent effects, Spectroscopic behavior, Spectroscopic features, Title compounds, Total energy distributions, UV-VIS absorption spectra, UV-vis spectra, Vibrational modes, Vibrational wavenumbers, Acetone, Benzene, Chemical shift, Ethanol, Geometry, Methanol, Nuclear magnetic resonance spectroscopy, Optical properties, Polarization, Quantum chemistry, Quantum theory, Toluene, Ultraviolet spectroscopy, Organic solvents, acrylic acid, acrylic acid derivative, alcohol, ethyl trans alfa cyano 3 indole acrylate, ethyl trans-alfa-cyano-3-indole-acrylate, indole derivative, methanol, article, chemical structure, chemistry, computer simulation, conformation, electron, infrared spectroscopy, nonlinear system, nuclear magnetic resonance spectroscopy, quantum theory, Raman spectrometry, solution and solubility, ultraviolet spectrophotometry, vibration, Acrylates, Computer Simulation, Electrons, Ethanol, Indoles, Magnetic Resonance Spectroscopy, Methanol, Models, Molecular, Molecular Conformation, Nonlinear Dynamics, Quantum Theory, Solutions, Spectrophotometry, Ultraviolet, Spectroscopy, Fourier Transform Infrared, Spectrum Analysis, Raman, Vibration
Kaynak
Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
WoS Q Değeri
Q2
Scopus Q Değeri
Q2
Cilt
104
