Hydrogen bonding. Part 74. Geometric and molecular orbital study of the role of halide ion in determining cluster or chain hydrate formation in quaternary ammonium ion halide monohydrates

2000 ◽  
Vol 523 (1-3) ◽  
pp. 289-297 ◽  
Author(s):  
K.M. Harmon ◽  
D.M. Brooks ◽  
B.A. Southworth
Keyword(s):  
Hydrogen Bonding ◽  
Molecular Orbital ◽  
Quaternary Ammonium ◽  
Hydrate Formation ◽  
Ammonium Ion ◽  
Molecular Orbital Study ◽  
Orbital Study

Molecular orbital study of polarity and hydrogen bonding effects on thegand hyperfine tensors of site directed NO spin labelled bacteriorhodopsin

2002 ◽  
Vol 100 (23) ◽  
pp. 3711-3721 ◽  
Author(s):  
MARTIN PLATO ◽  
HEINZ-JÜRGEN STEINHOFF ◽  
CHRISTOPH WEGENER ◽  
JENS T. TÖRRING ◽  
ANTON SAVITSKY ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
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.

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