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

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 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

AB INITIO CALCULATION OF NH3 SPECTRUM

2016 ◽  
Author(s):  
Oleg Polyansky ◽  
Nikolay Zobov ◽  
Andrey Yachmenev ◽  
Sergei Yurchenko ◽  
Jonathan Tennyson ◽  
...  
Keyword(s):  
Ab Initio ◽  
Ab Initio Calculation

Atomic and Electronic Structure of Boron-Doped Diamond Grain Boundaries Studied by Arhvtem and ab-Initio Calculation

2003 ◽  
Vol 764 ◽  
Author(s):  
Hiroyuki Togawa ◽  
Hideki Ichinose
Keyword(s):  
Ab Initio ◽  
Grain Boundaries ◽  
Ab Initio Calculation ◽  
Structure Model ◽  
Boron Doped Diamond ◽  
Boron Doped ◽  
Transmission Electron ◽  
Diamond Grain ◽  
Electron Energy Loss ◽  
Atomic And Electronic Structure

AbstractAtomic resolution high-voltage transmission electron microscopy and electron energy loss spectroscopy were performed on grain boundaries of boron-doped diamond, cooperated with the ab-initio calculation. Segregated boron in the {112}∑3 boundary was caught by the EELS spectra. The change in atomic structure of the segregated boundary was successfully observed from the image by ARHVTEM. Based on the ARHVTEM image, a segregted structure model was proposed.

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