Structure–mutagenicity relationships in 2-furylethylene derivatives. A molecular orbital study of the role of nitro groups

1998 ◽  
Vol 420 (1-3) ◽  
pp. 67-75 ◽  
Author(s):  
Ernesto Estrada
Keyword(s):  
Molecular Orbital ◽  
Molecular Orbital Study ◽  
Orbital Study

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.

A molecular orbital study of the role of borane(5) in the hydrolysis of tetrahydroborate ion

1976 ◽  
Vol 98 (12) ◽  
pp. 3442-3451 ◽  
Author(s):  
Irene M. Pepperberg ◽  
Thomas A. Halgren ◽  
William N. Lipscomb
Keyword(s):  
Molecular Orbital ◽  
Molecular Orbital Study ◽  
Orbital Study ◽  
Hydrolysis Of
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