Reaction mechanism of the astrochemical electron capture reaction HCNH++e-→HNC+H: a direct ab-initio dynamics study

1999 ◽  
Vol 1 (21) ◽  
pp. 4925-4930 ◽  
Author(s):  
Hiroto Tachikawa
Keyword(s):  
Reaction Mechanism ◽  
Ab Initio ◽  
Electron Capture ◽  
Capture Reaction

Ab Initio Calculation on the Reaction Mechanism of “Radical-Controlled” Oxidative Polymerization of Phenols

2004 ◽  
Vol 77 (4) ◽  
pp. 813-818 ◽  
Author(s):  
Masaaki Kubota ◽  
Akinobu Shiga ◽  
Hideyuki Higashimura ◽  
Kiyoshi Fujisawa ◽  
Yoshihiko Moro-oka ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Ab Initio ◽  
Ab Initio Calculation ◽  
Oxidative Polymerization

A full dimensional direct ab initio dynamics study of the electron capture by SF6

2001 ◽  
Vol 264 (1) ◽  
pp. 81-89 ◽  
Author(s):  
Hiroto Tachikawa ◽  
Tadaomi Yamano
Keyword(s):  
Ab Initio ◽  
Electron Capture

An unusual abnormal Wolff rearrangement

2003 ◽  
Vol 81 (6) ◽  
pp. 517-524 ◽  
Author(s):  
Howard E Zimmerman ◽  
Pengfei Wang
Keyword(s):  
Reaction Mechanism ◽  
Ab Initio ◽  
Transition Structure ◽  
Wolff Rearrangement ◽  
Photochemical Rearrangement ◽  
Bicyclic Structure

An unusual example of the abnormal Wolff rearrangement was studied. The bicyclic structure of the reactant and intermediates precluded some mechanistic possibilities of this unusual Abnormal Wolff Rearrangement. The study involved the photochemical rearrangement of diazodehydronorbornone bearing phenyl and 2-pyridyl groups at C-7. A number of examples of interesting stereoselectivity were encountered. The mechanism was investigated by use of ab initio QST type computations which located a unique transition structure species accounting for the reaction mechanism.Key words: abnormal-Wolff, carbene, rearrangement, QM computations, reaction mechanism.

THE ELECTRON CAPTURE REACTION OF METAL COMPLEX

1979 ◽  
Vol 8 (3) ◽  
pp. 207-208
Author(s):  
Yoshio Kuge ◽  
Yukikazu Hattori ◽  
Shingo Asada ◽  
Shoichiro Yamada
Keyword(s):  
Metal Complex ◽  
Electron Capture ◽  
Capture Reaction

AB initio quantum chemical study of the reaction mechanism of ethynide ion formation in the C2H2/MOH/DMSO system (M = Li, Na, K)

2009 ◽  
Vol 50 (1) ◽  
pp. 27-33 ◽  
Author(s):  
E. Yu. Larionova ◽  
N. M. Vitkovskaya ◽  
V. B. Kobychev ◽  
N. V. Kaempf ◽  
A. D. Skitnevskaya ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Ab Initio ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Ion Formation ◽  
Dmso System

scholarly journals Study of electron capture and ionization in proton collisions with N2 using ab initio methods

2014 ◽  
Vol 488 (10) ◽  
pp. 102022
Author(s):  
E Rozsályi ◽  
L C Asensio ◽  
L F Errea ◽  
L Méndez ◽  
I Rabadán
Keyword(s):  
Ab Initio ◽  
Electron Capture ◽  
Ab Initio Methods ◽  
Proton Collisions
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