Calculation of the electronic structure of boranes by the self-consistent molecular orbital method. Part II. Highly symmetrical cage anions

1973 ◽  
pp. 627 ◽  
Author(s):  
David R. Armstrong ◽  
Peter G. Perkins ◽  
James J. P. Stewart
Keyword(s):  
Electronic Structure ◽  
Molecular Orbital ◽  
The Self ◽  
Orbital Method ◽  
Molecular Orbital Method ◽  
Self Consistent

A semi-empirical molecular orbital scheme to study electron transfer in iron–sulphur proteins

2005 ◽  
Vol 33 (1) ◽  
pp. 20-21 ◽  
Author(s):  
M. Sundararajan ◽  
J.P. McNamara ◽  
M. Mohr ◽  
I.H. Hillier ◽  
H. Wang
Keyword(s):  
Electron Transfer ◽  
Electronic Structure ◽  
Molecular Orbital ◽  
Parametric Method ◽  
Orbital Method ◽  
Molecular Orbital Method ◽  
Semi Empirical

We describe the use of the semi-empirical molecular orbital method PM3 (parametric method 3) to study the electronic structure of iron–sulphur proteins. We first develop appropriate parameters to describe models of the redox site of rubredoxins, followed by some preliminary calculations of multinuclear iron systems of relevance to hydrogenases.

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