Steric effects in the decomposition of halogenated nitrobenzene anion radicals

1969 ◽  
Vol 73 (12) ◽  
pp. 4389-4391 ◽  
Author(s):  
Wayne C. Danen ◽  
Terry T. Kensler ◽  
J. G. Lawless ◽  
M. F. Marcus ◽  
M. D. Hawley
Keyword(s):  
Steric Effects ◽  
Anion Radicals

Steric effects on rates of dehalogenation of anion radicals derived from substituted nitrobenzyl halides

1984 ◽  
Vol 106 (11) ◽  
pp. 3140-3144 ◽  
Author(s):  
Robert K. Norris ◽  
Steven D. Barker ◽  
P. Neta
Keyword(s):  
Steric Effects ◽  
Anion Radicals

Electronic or steric effects: Detailed DFT investigations of titanium amino based Kaminsky type olefin catalysts

2018 ◽  
Author(s):  
Jörg Saßmannshausen
Keyword(s):  
Density Functional Theory ◽  
Strong Correlation ◽  
Density Functional ◽  
Steric Effects ◽  
Aryl Group ◽  
Functional Theory

We report detailed Density Functional Theory (DFT) investigations of a series of structurally similar titanium (IV) chelating σ-aryl catalysts. Particular attention was paid to the electronic charges of the Ti, C ipso of the substituted aryl group and the benzylic CH<sub>2</sub> and C<i><sub>ipso</sub></i> atoms. The Bader and NBO derived charges were compared with the recently reported polymerisation results by Chan. We found a strong correlation between the relative energies of one of the computed isomers and the activity of the catalyst. Neither NBO nor Bader charges could be convincingly correlated to the observed activity.

Sign in / Sign up

Export Citation Format

Share Document