Study of the electronic structure and reactivity of 4-hydroxyisoquinoline by the molecular orbital method

1972 ◽  
Vol 8 (2) ◽  
pp. 176-179 ◽  
Author(s):  
B. E. Zaitsev ◽  
N. A. Andronova ◽  
V. T. Grachev ◽  
V. P. Lezina ◽  
K. M. Dyumaev ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Molecular Orbital ◽  
Orbital Method ◽  
Molecular Orbital Method

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.

scholarly journals Моделирование электронной структуры композитного материала графен-поливинилиденфторид

2019 ◽  
Vol 61 (1) ◽  
pp. 194
Author(s):  
А.Г. Гасанов ◽  
А.А. Байрамов
Keyword(s):  
Electronic Structure ◽  
Composite Materials ◽  
Molecular Orbital ◽  
Polyvinylidene Fluoride ◽  
Theoretical Models ◽  
Orbital Method ◽  
Molecular Orbital Method ◽  
Total Electron ◽  
The Military ◽  
Semiempirical Pm3 Method

AbstractTheoretical models of shockproof composite materials based on two-layer graphenes and multilayer polyvinylidene fluoride C_124H_40 + n (H–(C_2H_2F_2)_5–H) ( n = $$\overline {1,\;8} $$ ) are constructed. The electronic structure is studied using the semiempirical PM3 method that is one of version of the molecular orbital method. The orbital energies, ionization potentials, total electron energies, strength, and other properties of the considered material are calculated based on the theoretical models. The outlooks for application of these materials in the military field for manufacturing superstrong and lightweight flak jackets are considered.

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