Low energy x‐ray emission spectra and molecular orbital analysis of CH4, CCl4, and CHCl3

1979 ◽  
Vol 70 (12) ◽  
pp. 5398-5406 ◽  
Author(s):  
Rupert C. C. Perera ◽  
Burton L. Henke
Keyword(s):  
Molecular Orbital ◽  
Emission Spectra ◽  
Low Energy ◽  
X Ray ◽  
Molecular Orbital Analysis ◽  
Orbital Analysis

Synthesis, Characterization, and Molecular Orbital Analysis of [Et4N]2[(OC)5MoAsMo3(CO)9(.mu.3-OR)3Mo(CO)3] (R = Me, Et). X-ray Structure of [Et4N]2[(OC)5MoAsMo3(CO)9(.mu.3-OMe)3Mo(CO)3].cntdot.0.6thf

1995 ◽  
Vol 34 (22) ◽  
pp. 5455-5460 ◽  
Author(s):  
Jaap W. van Hal ◽  
Kenton H. Whitmire ◽  
Bachir Zouchoune ◽  
Jean-Francois Halet ◽  
Jean-Yves Saillard
Keyword(s):  
Molecular Orbital ◽  
X Ray ◽  
Molecular Orbital Analysis ◽  
Orbital Analysis

scholarly journals Interaction Analysis of FABP4 Inhibitors by X-ray Crystallography and Fragment Molecular Orbital Analysis

2016 ◽  
Vol 7 (4) ◽  
pp. 435-439 ◽  
Author(s):  
Uno Tagami ◽  
Kazutoshi Takahashi ◽  
Shunsuke Igarashi ◽  
Chieko Ejima ◽  
Tomomi Yoshida ◽  
...  
Keyword(s):  
Molecular Orbital ◽  
Interaction Analysis ◽  
X Ray ◽  
Fragment Molecular Orbital ◽  
X Ray Crystallography ◽  
Molecular Orbital Analysis ◽  
Orbital Analysis

Electronic Effects of Adducts on C60: A Molecular Orbital Analysis

1992 ◽  
Vol 247 ◽  
Author(s):  
Y. C. Fann ◽  
D. Singh ◽  
S. A. Jansen
Keyword(s):  
Molecular Orbital ◽  
Alkali Metals ◽  
Theoretical Work ◽  
Electronic Effects ◽  
Cage Structure ◽  
Carbon Cage ◽  
X Ray ◽  
Potential Applications ◽  
Molecular Orbital Analysis ◽  
Orbital Analysis

ABSTRACTBuckmisterfullerene, C60, has attracted great interest because of its carbon-cage structure and potential applications in the field of superconductivity when doped with alkali metals. The icosahedral framework of C60 has been confirmed by X-ray analysis of an osmylated C60, called ‘Bunnyball’. Little theoretical work has been done to understand the electronic mechanism of C60 and substituted C60. This work has focused on electronic properties of C60 and the bunnyball with hypothetical analogs metal substitutions to understand the electronic effects of adducts on the bunnyball. In this analysis, the osmylated C60and hypothetical analogs were studied by extended Hückel methods. Molecular orbital(MO) interaction diagrams constructed from Density of States (DOS) analysis of the bunnyballs are presented. The results suggest electronic effects induced by substitution /adduct strongly affect electronic population in the C60 unit.

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