Vibrational spectra, dipole moments, and conformations of acylic sulfoxides

1980 ◽  
Vol 29 (12) ◽  
pp. 1932-1937
Author(s):  
A. B. Remizov ◽  
G. G. Butenko ◽  
F. S. Bilalov ◽  
A. N. Vereshchagin ◽  
I. S. Pominov ◽  
...  
Keyword(s):  
Vibrational Spectra ◽  
Dipole Moments

Vibrational spectra, dipole moments, and conformational structure of araliphatic diacyl peroxides

1984 ◽  
Vol 40 (2) ◽  
pp. 166-170
Author(s):  
I. P. Zyat'kov ◽  
R. Shuster ◽  
A. I. Stankevich ◽  
G. A. Pitsevich
Keyword(s):  
Vibrational Spectra ◽  
Dipole Moments ◽  
Conformational Structure

Molecular structure and vibrational spectra of 2-(4-bromophenyl)-3-(4-hydroxyphenyl) 1,3-thiazolidin-4-one and its selenium analogue: Insights using HF and DFT methods

2018 ◽  
Vol 4 (3) ◽  
Author(s):  
Helen P. Kavitha ◽  
Lydia Rhyman ◽  
Ponnadurai Ramasami
Keyword(s):  
Molecular Structure ◽  
Gas Phase ◽  
Vibrational Spectra ◽  
Sulfur Compound ◽  
Dipole Moments ◽  
Basis Set ◽  
Dft Methods ◽  
Molecular Parameters ◽  
Homo Lumo ◽  
Good Agreement

Abstract 2-(4-Bromophenyl)-3-(4-hydroxyphenyl)-1,3-thiazolidin-4-one and its selenium analogue were studied in the gas phase using HF and DFT methods. The functionals considered were B3LYP, BP86 and M06. The basis set for all the atoms was 6-311++ G(d,p). Molecular parameters such as bond lengths, bond angles, rotational constants, dipole moments, electronic energies, and vibrational parameters namely harmonic vibrational frequencies and relative intensities were computed for these compounds. Atomization energies, HOMO-LUMO gaps and natural charges on the atoms were also calculated. The molecular parameters and the vibrational spectra of sulfur compound are in good agreement with the experimental data. Therefore, the data for the selenium analogue should be helpful in its future characterization.

Voronoi dipole moments for the simulation of bulk phase vibrational spectra

2015 ◽  
Vol 17 (5) ◽  
pp. 3207-3213 ◽  
Author(s):  
Martin Thomas ◽  
Martin Brehm ◽  
Barbara Kirchner
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Electron Density ◽  
Vibrational Spectra ◽  
Dipole Moments ◽  
Voronoi Tessellation ◽  
Bulk Phase ◽  
Ab Initio Molecular Dynamics ◽  
Dynamics Simulations

Voronoi tessellation of the electron density in ab initio molecular dynamics simulations is used to calculate vibrational spectra.

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