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.

Effects of alkyl groups on acidities and basicities in the gas phase. An ab initio molecular orbital study

1975 ◽  
Vol 28 (1) ◽  
pp. 1 ◽  
Author(s):  
L Radom
Keyword(s):  
Ab Initio ◽  
Gas Phase ◽  
Molecular Orbital ◽  
Molecular Orbital Theory ◽  
Orbital Theory ◽  
On Demand ◽  
Charge Distributions ◽  
Molecular Orbital Study ◽  
Orbital Study ◽  
Alkyl Groups

Ab initio molecular orbital theory has been used to investigate the acidities and basicities of alcohols (ROH), alkylamines (RNH2) and alkynes (RCCH) (R = Me, Et, isopropyl, t-butyl). In all cases, the acidities and basicities increase in the order R = Me < Et < Pri < But. Analysis of the calculated charge distributions shows that alkyl groups can donate or accept electrons on demand and that the larger alkyl groups examined do this more effectively than the smaller ones.

An abinitio molecular orbital study of isomers on the C2NH5+• and C2NH5 surfaces

1984 ◽  
Vol 62 (5) ◽  
pp. 922-925 ◽  
Author(s):  
Min H. Lien ◽  
Alan C. Hopkinson
Keyword(s):  
Molecular Orbital ◽  
Single Point ◽  
Radical Cations ◽  
Basis Set ◽  
Molecular Orbital Theory ◽  
Orbital Theory ◽  
Hartree Fock ◽  
Theory Structure ◽  
Molecular Orbital Study ◽  
Orbital Study

The structures and relative energies of seven possible C2NH5+•isomers have been calculated using abinitio molecular orbital theory. Structure optimisations have been performed with a 4-31G basis set, using both the restricted (RHF) and unrestricted (UHF) Hartree–Fock methods. The optimum geometries were then used for single point calculations using the 6-31G* basis set. The relative energies are 1 < 7 < 5 < 3 ≈ 2 ≈ 6 < 4. This order is the same, with the exception of 6, as for isomers on the C2H4O+•surface and the relative energies are very similar to those on the C2H4O+• surface. The structures of the radical cations C2NH5+• are compared with those of the neutral molecules C2NH5.

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
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