Localized molecular orbitals for polyatomic molecules. IV. Large boron hydrides

1976 ◽  
Vol 98 (8) ◽  
pp. 2086-2096 ◽  
Author(s):  
D. A. Dixon ◽  
D. A. Kleier ◽  
T. A. Halgren ◽  
W. N. Lipscomb
Keyword(s):  
Polyatomic Molecules ◽  
Molecular Orbitals ◽  
Boron Hydrides ◽  
Localized Molecular Orbitals

Localized molecular orbitals for polyatomic molecules. I. A comparison of the Edmiston‐Ruedenberg and Boys localization methods

1974 ◽  
Vol 61 (10) ◽  
pp. 3905-3919 ◽  
Author(s):  
Daniel A. Kleier ◽  
Thomas A. Halgren ◽  
John H. Hall ◽  
William N. Lipscomb
Keyword(s):  
Polyatomic Molecules ◽  
Molecular Orbitals ◽  
Localized Molecular Orbitals

Localized molecular orbitals for polyatomic molecules

1978 ◽  
Vol 50 (1) ◽  
pp. 155-160 ◽  
Author(s):  
D.A. Dixon ◽  
H. Simmons ◽  
W.N. Lipscomb
Keyword(s):  
Polyatomic Molecules ◽  
Molecular Orbitals ◽  
Localized Molecular Orbitals

Localized molecular orbitals for polyatomic molecules

1975 ◽  
Vol 40 (1) ◽  
pp. 33-45 ◽  
Author(s):  
Daniel A. Kleier ◽  
David A. Dixon ◽  
William N. Lipscomb
Keyword(s):  
Polyatomic Molecules ◽  
Molecular Orbitals ◽  
Localized Molecular Orbitals

Simple theoretical models for elimination reactions on polar catalysts; The reactivity of halogeno-, hydroxy-, amino- and mercaptopropane

1982 ◽  
Vol 47 (8) ◽  
pp. 2180-2189 ◽  
Author(s):  
Jiří Sedláček
Keyword(s):  
Theoretical Models ◽  
Molecular Orbitals ◽  
Localized Molecular Orbitals ◽  
Hydroxy Amino ◽  
Elimination Reactions ◽  
Simple Models

CNDO/2 calculations have been made for simple models of the adsorption of (CH3)2CHZ molecules (Z = Cl, OH, NH2, and SH) on the surface of polar catalysts. The results of these calculations and their interpretation by the method of configuration analysis in terms of uniformly localized molecular orbitals made it possible to explain satisfactorily a series of experimental facts. The mechanism and stereoselectivity of the reaction as well as reactivity trends for the series of the molecules studied are discussed.

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