An ab Initio Computational Molecular Orbital Study of the Conformers of Muconaldehyde, and the Possible Role of 2-Formyl-2H-pyran in Bringing about the Conversion of a(Z,Z)-Muconaldehyde Structure to an (E,Z)-Muconaldehyde Structure

1994 ◽  
Vol 7 (4) ◽  
pp. 534-543 ◽  
Author(s):  
Charles W. Bock ◽  
Philip George ◽  
Arthur Greenberg ◽  
Jenny P. Glusker
Keyword(s):  
Ab Initio ◽  
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.

On the role of the active site helix in papain, an AB initio molecular orbital study

1979 ◽  
Vol 9 (3) ◽  
pp. 273-280 ◽  
Author(s):  
P.Th. van Duijnen ◽  
B.Th. Thole ◽  
W.G.J. Hol
Keyword(s):  
Ab Initio ◽  
Molecular Orbital ◽  
Active Site ◽  
Molecular Orbital Study ◽  
Orbital Study

Ab initio molecular orbital study of the gallium arsenide hydrides

1991 ◽  
Vol 95 (20) ◽  
pp. 7668-7673 ◽  
Author(s):  
Charles W. Bock ◽  
Kerwin D. Dobbs ◽  
Gilbert J. Mains ◽  
Mendel Trachtman
Keyword(s):  
Gallium Arsenide ◽  
Ab Initio ◽  
Molecular Orbital ◽  
Molecular Orbital Study ◽  
Orbital Study

Ab Initio Molecular Orbital Study of Organometallic Complexes Containing Benzo[b]thiophene

1998 ◽  
Vol 17 (17) ◽  
pp. 3798-3808 ◽  
Author(s):  
Michael S. Palmer ◽  
Stuart Rowe ◽  
Suzanne Harris
Keyword(s):  
Ab Initio ◽  
Molecular Orbital ◽  
Organometallic Complexes ◽  
Molecular Orbital Study ◽  
Orbital Study
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