Ab Initio Study of Trimethyl Phosphate:  Conformational Analysis, Dipole Moments, Vibrational Frequencies, and Barriers for Conformer Interconversion

1997 ◽  
Vol 101 (13) ◽  
pp. 2459-2464 ◽  
Author(s):  
Lisa George ◽  
K. S. Viswanathan ◽  
Surjit Singh
Keyword(s):  
Conformational Analysis ◽  
Ab Initio ◽  
Dipole Moments ◽  
Vibrational Frequencies ◽  
Ab Initio Study ◽  
Trimethyl Phosphate

Phonon vibrational frequencies and elastic properties of solid SrFCl. An ab initio study

2005 ◽  
Vol 43 (4) ◽  
pp. 453-461 ◽  
Author(s):  
P. Lab�guerie ◽  
F. Pascale ◽  
M. M�rawa ◽  
C. Zicovich-Wilson ◽  
N. Makhouki ◽  
...  
Keyword(s):  
Ab Initio ◽  
Elastic Properties ◽  
Vibrational Frequencies ◽  
Ab Initio Study

An ab initio study of conformations and IR spectra of 5-substituted 1,3-cyclopentadienes

2003 ◽  
Vol 81 (1) ◽  
pp. 14-30 ◽  
Author(s):  
Cory C Pye ◽  
James D Xidos ◽  
D Jean Burnell ◽  
Raymond A Poirier
Keyword(s):  
Ir Spectra ◽  
Ab Initio ◽  
Computational Study ◽  
Vibrational Frequencies ◽  
Ab Initio Study ◽  
Group 14

A computational study of 5-substituted cyclopentadienes is presented. The substituents considered are the group 14–17 elements of the second through fifth periods, saturated by hydrogens as needed to fulfill normal valence requirements. The conformational characteristics are examined and rationalized using bond–antibond interactions and steric arguments. Trends in vibrational frequencies are discussed and compared with experiment where possible.Key words:cyclopentadiene, ab initio, spectra.

Exploratory conformational analysis of N-acetyl-L-Tryptophan-N-methylamide. An ab initio study

2003 ◽  
Vol 631 (1-3) ◽  
pp. 277-290 ◽  
Author(s):  
Marı́a L. Ceci ◽  
Marı́a A. Lopez Verrilli ◽  
Sandra S. Vallcaneras ◽  
José A. Bombasaro ◽  
Ana M. Rodrı́guez ◽  
...  
Keyword(s):  
Conformational Analysis ◽  
Ab Initio ◽  
Ab Initio Study
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