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.

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

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

Catalytic polymerization of naphthalene by HF/BF3 super acid: an ab initio density functional theory study

2018 ◽  
Vol 20 (36) ◽  
pp. 23311-23319 ◽  
Author(s):  
Po-Yu Yang ◽  
Hsing-Yin Chen ◽  
Shin-Pon Ju ◽  
Chia-Lin Chang ◽  
Gao-Shee Leu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Dft Calculations ◽  
Ab Initio ◽  
Density Functional ◽  
Catalytic Polymerization ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Detailed Reaction Mechanism ◽  
Super Acid

The detailed reaction mechanism of naphthalene catalytic polymerization by HF/BF3 has been investigated by DFT calculations and the directionality of the naphthalene-derived mesophase molecule has been explained.

Ab initio calculations on the reaction mechanism for the radical reaction CH3+ClO

2001 ◽  
Vol 3 (17) ◽  
pp. 3662-3666 ◽  
Author(s):  
Xiaoguo Zhou ◽  
Jiang Li ◽  
Xin Zhao ◽  
Yuan Tian ◽  
Liming Zhang ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Radical Reaction

DFT and ab initio study on the reaction mechanism of CH2SH + O2

2008 ◽  
Vol 121 (3-4) ◽  
pp. 201-207 ◽  
Author(s):  
Yi-Zhen Tang ◽  
Ya-Ru Pan ◽  
Jing-Yu Sun ◽  
Hao Sun ◽  
Rong-Shun Wang
Keyword(s):  
Reaction Mechanism ◽  
Ab Initio ◽  
Ab Initio Study
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