Mutagenicity and K-region reactivity of monomethyl derivatives of benz(a)anthracene in a self-consistent-field molecular orbital theory

1982 ◽  
Vol 106 (3) ◽  
pp. 836-841 ◽  
Author(s):  
Rabi Majumdar ◽  
S.C. Mathur ◽  
Keya Roy
Keyword(s):  
Molecular Orbital ◽  
Molecular Orbital Theory ◽  
Orbital Theory ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Derivatives Of

STRUCTURAL AND ELECTRONIC PROPERTIES OF THE DPPC MOLECULE

2006 ◽  
Vol 17 (07) ◽  
pp. 967-974 ◽  
Author(s):  
ŞAKİR ERKOÇ ◽  
FİLİZ KORKMAZ
Keyword(s):  
Electronic Properties ◽  
Molecular Orbital ◽  
Ground State ◽  
Molecular Orbital Theory ◽  
Orbital Theory ◽  
Consistent Field ◽  
Structural And Electronic Properties ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Semi Empirical

The structural and electronic properties of the DPPC molecule have been investigated theoretically by performing semi-empirical self-consistent-field molecular-orbital theory calculations at the PM3 level in its ground state.

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