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.

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 conformations and sigmatropic shifts in triazene and its mono-, di-, and trimethyl derivatives

2002 ◽  
Vol 80 (5) ◽  
pp. 447-454 ◽  
Author(s):  
Cory C Pye ◽  
Keith Vaughan ◽  
Julie F Glister
Keyword(s):  
Ab Initio ◽  
Computational Study ◽  
Transition States ◽  
Steric Interaction ◽  
Ab Initio Study ◽  
Proton Shift

A computational study of triazene, methyltriazene, dimethyltriazene, and trimethyltriazene is presented. A number of different conformers are analyzed and rationalized using hyperconjugation and steric interaction arguments. The transition states for rotation, inversion, and proton and methyl shifts (including water-mediated) are found and the barriers determined.Key words: triazene, ab initio, methyltriazene, 1,3-proton shift.

An ab initio study of model triazene-based anticancer agents

2010 ◽  
Vol 88 (8) ◽  
pp. 709-715 ◽  
Author(s):  
Katherine G. Doucet ◽  
Julie F. Glister ◽  
Cory C. Pye
Keyword(s):  
Ab Initio ◽  
Gas Phase ◽  
Anticancer Agents ◽  
Computational Study ◽  
Transition States ◽  
Ab Initio Study

A computational study of a series of model triazene-based anticancer agents based on methyl- and amidyl-substituted 5-(1-triazenyl)imidazoles has been carried out, including the drugs Dacarbazine, Temozolomide, and Mitozolomide. A number of different conformers are analyzed. The transition states for the gas-phase and water-mediated triazene tautomerization reaction are found and the barriers are determined.

Electronic factors influencing the activation barrier of the Diels-Alder reaction. An ab initio study

1989 ◽  
Vol 54 (12) ◽  
pp. 2931-2935 ◽  
Author(s):  
Robert D. Bach ◽  
Joseph J. W. McDouall ◽  
H. Bernhard Schlegel ◽  
Gregory J. Wolber
Keyword(s):  
Ab Initio ◽  
Activation Barrier ◽  
Alder Reaction ◽  
Diels Alder ◽  
Ab Initio Study ◽  
Diels Alder Reaction ◽  
Factors Influencing
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