Ab initio calculation of the transition state for the Cope rearrangement

1984 ◽  
Vol 106 (11) ◽  
pp. 3362-3363 ◽  
Author(s):  
Yoshihiro Osamura ◽  
Shigeki Kato ◽  
Keiji Morokuma ◽  
David Feller ◽  
Ernest R. Davidson ◽  
...  
Keyword(s):  
Transition State ◽  
Ab Initio ◽  
Ab Initio Calculation ◽  
Cope Rearrangement

ChemInform Abstract: AB INITIO CALCULATION OF THE TRANSITION STATE FOR THE COPE REARRANGEMENT

1984 ◽  
Vol 15 (36) ◽  
Author(s):  
Y. OSAMURA ◽  
S. KATO ◽  
K. MOROKUMA ◽  
D. FELLER ◽  
E. R. DAVIDSON ◽  
...  
Keyword(s):  
Transition State ◽  
Ab Initio ◽  
Ab Initio Calculation ◽  
Cope Rearrangement

Ab initio calculation of the effects of cyano substituents on the Cope rearrangement

1990 ◽  
Vol 112 (5) ◽  
pp. 2018-2019 ◽  
Author(s):  
David A. Hrovat ◽  
Weston Thatcher Borden ◽  
Robert L. Vance ◽  
Nelson G. Rondan ◽  
K. N. Houk ◽  
...  
Keyword(s):  
Ab Initio ◽  
Ab Initio Calculation ◽  
Cope Rearrangement

Ab initio calculation of anharmonic constants for a transition state, with application to semiclassical transition state tunneling probabilities

1990 ◽  
Vol 172 (1) ◽  
pp. 62-68 ◽  
Author(s):  
William H. Miller ◽  
Rigoberto Hernandez ◽  
Nicholas C. Handy ◽  
Dylan Jayatilaka ◽  
Andrew Willetts
Keyword(s):  
Transition State ◽  
Ab Initio ◽  
Ab Initio Calculation ◽  
Anharmonic Constants

Ab initio calculation of the transition-state properties and addition rate constants for atomic hydrogen + acetylene and selected isotopic analogs

1982 ◽  
Vol 86 (22) ◽  
pp. 4312-4327 ◽  
Author(s):  
Lawrence B. Harding ◽  
Albert F. Wagner ◽  
Joel M. Bowman ◽  
George C. Schatz ◽  
Kurt Christoffel
Keyword(s):  
Transition State ◽  
Ab Initio ◽  
Rate Constants ◽  
Atomic Hydrogen ◽  
Ab Initio Calculation ◽  
Addition Rate ◽  
Addition Rate Constants
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