Role of oxide surface radicals for methane carbon-hydrogen bond activation and subsequent reactions on molybdena: molecular orbital theory

1987 ◽  
Vol 91 (11) ◽  
pp. 2930-2934 ◽  
Author(s):  
S. P. Mehandru ◽  
Alfred B. Anderson ◽  
James F. Brazdil ◽  
Robert K. Grasselli
Keyword(s):  
Hydrogen Bond ◽  
Molecular Orbital ◽  
Bond Activation ◽  
Oxide Surface ◽  
Molecular Orbital Theory ◽  
Orbital Theory ◽  
Carbon Hydrogen Bond Activation ◽  
Methane Carbon

The Role of Ylides in the Chlorination of Unsymmetrical Sulfides: An Ab Initio Molecular Orbital Study

2005 ◽  
Vol 58 (2) ◽  
pp. 143
Author(s):  
Michael Potvin ◽  
Belquis Mothana ◽  
Laura Albrecht ◽  
Katherine Valenta Darvesh ◽  
Richard F. Langler
Keyword(s):  
Ab Initio ◽  
Molecular Orbital ◽  
Molecular Orbital Theory ◽  
Orbital Theory ◽  
Organic Sulfides ◽  
Molecular Orbital Study ◽  
Orbital Study

Ab initio molecular orbital theory has been used to investigate a series of possible chlorosulfonium ylides to assess the potential for ylide intermediacy in the chlorination of organic sulfides. The majority of optimized structures are best viewed as thionium salts. Only ylide structures in which the putative carbanionic centre bears a powerful anion stabilizer (e.g. cyano or carbomethoxy) survive optimization.

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