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.

X-ray molecular orbital analysis. I. Quantum mechanical and crystallographic framework

2018 ◽  
Vol 74 (4) ◽  
pp. 345-356 ◽  
Author(s):  
Kiyoaki Tanaka
Keyword(s):  
Least Squares ◽  
Molecular Orbital ◽  
Molecular Orbitals ◽  
Basis Functions ◽  
X Ray Diffraction ◽  
Covalent Bonds ◽  
X Ray ◽  
Structure Factors ◽  
Molecular Orbital Analysis ◽  
Orbital Analysis

Molecular orbitals were obtained by X-ray molecular orbital analysis (XMO). The initial molecular orbitals (MOs) of the refinement were calculated by the ab initio self-consistent field (SCF) MO method. Well tempered basis functions were selected since they do not produce cusps at the atomic positions on the residual density maps. X-ray structure factors calculated from the MOs were fitted to observed structure factors by the least-squares method, keeping the orthonormal relationship between MOs. However, the MO coefficients correlate severely with each other, since basis functions are composed of similar Gaussian-type orbitals. Therefore, a method of selecting variables which do not correlate severely with each other in the least-squares refinement was devised. MOs were refined together with the other crystallographic parameters, although the refinement with the atomic positional parameters requires a lot of calculation time. The XMO method was applied to diformohydrazide, (NHCHO)2, without using polarization functions, and the electron-density distributions, including the maxima on the covalent bonds, were represented well. Therefore, from the viewpoint of X-ray diffraction, it is concluded that the MOs averaged by thermal vibrations of the atoms were obtained successfully by XMO analysis. The method of XMO analysis, combined with X-ray atomic orbital (AO) analysis, in principle enables one to obtain MOs or AOs without phase factors from X-ray diffraction experiments on most compounds from organic to rare earth compounds.

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