Calculations of phase transition of polydiacetylenes using localized molecular orbitals by elongation method

1998 ◽  
Vol 108 (24) ◽  
pp. 10303-10308 ◽  
Author(s):  
Youji Kurihara ◽  
Yuriko Aoki ◽  
Akira Imamura
Keyword(s):  
Phase Transition ◽  
Molecular Orbitals ◽  
Localized Molecular Orbitals ◽  
Elongation Method

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.

Unitary Optimization of Localized Molecular Orbitals

2013 ◽  
Vol 9 (12) ◽  
pp. 5365-5372 ◽  
Author(s):  
Susi Lehtola ◽  
Hannes Jónsson
Keyword(s):  
Molecular Orbitals ◽  
Localized Molecular Orbitals

ChemInform Abstract: THE GAUCHE EFFEKT, A STUDY OF LOCALIZED MOLECULAR ORBITALS AND EXCITED-STATE GEOMETRIES IN FCH2OH

1973 ◽  
Vol 4 (40) ◽  
Author(s):  
SAUL WOLFE ◽  
LUIS M. TEL ◽  
W. J. HAINES ◽  
M. A. ROBB ◽  
I. G. CSIZMADIA
Keyword(s):  
Excited State ◽  
Molecular Orbitals ◽  
Localized Molecular Orbitals
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