Molecular geometry and vibrational analysis of 1-(2, 5-dimethyl-furan-3-yl)-ethanone by using density functional theory calculations

2019 ◽  
Vol 18 ◽  
pp. 2019-2025
Author(s):  
Katta Eswar Srikanth ◽  
D. Jagadeeswara Rao ◽  
V. Seetaramaiah ◽  
A. Veeraiah
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Vibrational Analysis ◽  
Density Functional Theory Calculations ◽  
Molecular Geometry ◽  
Functional Theory

scholarly journals Molecular Structure and Vibrational Spectra of 2-Ethylhexyl Acrylate by Density Functional Theory Calculations

2013 ◽  
Vol 2013 ◽  
pp. 1-14 ◽  
Author(s):  
Ottman Belaidi ◽  
Tewfik Bouchaour ◽  
Ulrich Maschke
Keyword(s):  
Density Functional Theory ◽  
Infrared Spectrum ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Molecular Geometry ◽  
Electron Diffraction Data ◽  
Functional Theory ◽  
Infrared Intensities ◽  
The Fourier Transform ◽  
Optimized Geometries

The Fourier transform infrared spectra (FTIR) of 2-ethylhexyl acrylate have been measured in liquid phase. The molecular geometry, vibrational frequencies, and infrared intensities have been calculated by using density functional theory. We found two local minima representing s-cis and s-trans conformations for 2-ethylhexyl acrylate molecule. The optimized geometries at DFT//B3LYP/6-311+ are in good agreement with electron diffraction data of methyl acrylate for the acrylic group. The two conformers were used for the interpretation of the experimental infrared spectrum of title compound. PED calculations are represented for a more complete and concise assignment. There is one band in the infrared spectrum at 1646 cm−1 that definitely indicates the conformer with s-trans arrangement of acrylic moiety to be present or not in the liquid 2-ethylhexyl acrylate.

scholarly journals Quantum chemical studies on the molecular structure, spectroscopic and electronic properties of (6-Methoxy-2-oxo-2H-chromen-4-yl)-methyl pyrrolidine-1-carbodithioate

2016 ◽  
Vol 34 (4) ◽  
pp. 886-904 ◽  
Author(s):  
Meryem Evecen ◽  
Hasan Tanak
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Electronic Absorption Spectra ◽  
Chemical Shifts ◽  
Density Functional Theory Calculations ◽  
Molecular Geometry ◽  
Basis Set ◽  
Functional Theory ◽  
Hartree Fock ◽  
Chemical Studies

AbstractIn this paper, the molecular geometry, vibrational frequencies and chemical shifts of (6-Methoxy-2-oxo-2H-chromen-4-yl)methyl pyrrolidine-1-carbodithioate in the ground state have been calculated using the Hartree-Fock and density functional methods with the 6-311++G(d,p) basis set. To investigate the nonlinear optical properties of the title compound, the polarizability and the first hyperpolarizability were calculated. The conformational properties of the molecule have been determined by analyzing molecular energy properties. Using the time dependent density functional theory, electronic absorption spectra have been calculated. Frontier molecular orbitals, natural bond orbitals, natural atomic charges and thermodynamical parameters were also investigated by using the density functional theory calculations.

Sign in / Sign up

Export Citation Format

Share Document