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.

An ab initio study of 1,5-suprafacial shifts in 5-substituted 1,3-cyclopentadienes

2005 ◽  
Vol 83 (9) ◽  
pp. 1299-1305 ◽  
Author(s):  
Cory C Pye ◽  
Raymond A Poirier
Keyword(s):  
Ab Initio ◽  
Activation Barrier ◽  
Computational Study ◽  
Transition States ◽  
Ab Initio Study ◽  
Group 14 ◽  
Carbon Framework

A computational study of the degenerate 1,5-suprafacial migration of the 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 geometry of most transition states are remarkably similar in the carbon framework. The activation barrier to migration was shown to correlate well with a dimensionless "stretching" parameter, especially at the MP2 level.Key words: 5-substituted 1,3-cyclopentadiene, 1,2-haptotropic shift, 1,5-suprafacial shift, ab initio, transition states.

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

Ab Initio Study of s-trans-1,3-Butadiene Using Various Levels of Basis Set and Electron Correlation: Force Constants and Exponentially Scaled Vibrational Frequencies

1995 ◽  
Vol 99 (7) ◽  
pp. 1913-1918 ◽  
Author(s):  
Jin Yong Lee ◽  
Ohyeon Hahn ◽  
Sang Joo Lee ◽  
Hyuk Soon Choi ◽  
Hansu Shim ◽  
...  
Keyword(s):  
Ab Initio ◽  
Electron Correlation ◽  
Vibrational Frequencies ◽  
Force Constants ◽  
Basis Set ◽  
Ab Initio Study

An ab initio study of the harmonic and anharmonic force field and fundamental vibrational frequencies of performic acid

1980 ◽  
Vol 84 (1) ◽  
pp. 256-271 ◽  
Author(s):  
Charles W. Bock ◽  
Mendel Trachtman ◽  
Philip George
Keyword(s):  
Force Field ◽  
Ab Initio ◽  
Vibrational Frequencies ◽  
Performic Acid ◽  
Ab Initio Study ◽  
Anharmonic Force
Sign in / Sign up

Export Citation Format

Share Document