Ab Initio Calculations on Fluoroethanes:  Geometries, Dipole Moments, Vibrational Frequencies, and Infrared Intensities

1996 ◽  
Vol 100 (24) ◽  
pp. 10100-10110 ◽  
Author(s):  
Stella Papasavva ◽  
Karl H. Illinger ◽  
Jonathan E. Kenny
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Dipole Moments ◽  
Vibrational Frequencies ◽  
Infrared Intensities

Rotational spectra, conformational structures and dipole moments of 2-(ethylthio)ethanol by jet-cooled FTMW and ab initio calculations

2004 ◽  
Vol 223 (1) ◽  
pp. 9-19 ◽  
Author(s):  
R.D. Suenram ◽  
D.F. Plusquellic ◽  
F.J. Lovas ◽  
A.R. Hight Walker ◽  
Qiang Liu ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Dipole Moments ◽  
Rotational Spectra

Some ab Initio Calculations on Indole, Isoindole, Benzofuran, and Isobenzofuran

1974 ◽  
Vol 29 (4) ◽  
pp. 624-632 ◽  
Author(s):  
J. Koller ◽  
A. Ažman ◽  
N. Trinajstić
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Chemical Shifts ◽  
Dipole Moments ◽  
Molecular Properties ◽  
Ionization Potentials ◽  
Charge Densities ◽  
Homo Lumo

Ab initio calculations in the framework of the methodology of Pople et al. have been performed on indole, isoindole, benzofuran. and isobenzofuran. Several molecular properties (dipole moments, n. m. r. chemical shifts, stabilities, and reactivities) correlate well with calculated indices (charge densities, HOMO-LUMO separation). The calculations failed to give magnitudes of first ionization potentials, although the correct trends are reproduced, i. e. giving higher values to more stable isomers. Some of the obtained results (charge densities, dipole moments) parallel CNDO/2 values.

The structure of nitrobenzene and the interpretation of the vibrational frequencies of the CNO2 moiety on the basis of ab initio calculations

1994 ◽  
Vol 326 ◽  
pp. 1-16 ◽  
Author(s):  
Vladimir A. Shlyapochnikov ◽  
Leonid S. Khaikin ◽  
Olga E. Grikina ◽  
Charles W. Bock ◽  
Lev V. Vilkov
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Vibrational Frequencies
Sign in / Sign up

Export Citation Format

Share Document