Application of resonant X-ray emissions for molecular/electronic structure analysis of boron nitrides

1997 ◽  
Vol 65 (2) ◽  
pp. 191-194 ◽  
Author(s):  
Y. Muramatsu ◽  
H. Kouzuki ◽  
T. Kaneyoshi ◽  
M. Motoyama ◽  
A. Agui ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Structure Analysis ◽  
Molecular Electronic ◽  
X Ray ◽  
Boron Nitrides ◽  
Molecular Electronic Structure

Molecular electronic structure of subphthalocyanine macrocycles

2000 ◽  
Vol 04 (06) ◽  
pp. 611-620 ◽  
Author(s):  
V. R. FERRO ◽  
L. A. POVEDA ◽  
R. H. GONZÁLEZ-JONTE ◽  
J. M. GARCIA DE LA VEGA ◽  
T. TORRES ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Central Region ◽  
Quantum Chemical ◽  
Theoretical Calculations ◽  
Molecular Electronic ◽  
X Ray ◽  
Compositional Changes ◽  
Molecular Electronic Structure ◽  
Semiempirical Mndo

Quantum chemical calculations at semiempirical (MNDO methods) and ab initio (6-31G and STO-3G basis ses) levels have been performed on boron(III) subphthalocyanines 1-10. Theoretical calculations predict a cone-shaped structure for these compounds independently of the kind of peripheral substitution and even of compositional changes in the central region of the macrocycle (for example, substitution of the boron atom by two hydrogens). The theoretical calculations are in excellent agreement with previous X-ray determinations.

Local electronic structure analysis of Zn-doped BiFeO3 powders by X-ray absorption fine structure spectroscopy

2017 ◽  
Vol 710 ◽  
pp. 843-849 ◽  
Author(s):  
Turghunjan Gholam ◽  
Abduleziz Ablat ◽  
Mamatrishat Mamat ◽  
Rong Wu ◽  
Aimierding Aimidula ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Fine Structure ◽  
Structure Analysis ◽  
X Ray ◽  
Absorption Fine ◽  
Local Electronic Structure ◽  
X Ray Absorption

Mechanism and Molecular−Electronic Structure Correlations in a Novel Series of Osmium(V) Hydrazido Complexes

2000 ◽  
Vol 39 (14) ◽  
pp. 3075-3085 ◽  
Author(s):  
My Hang V. Huynh ◽  
El-Sayed El-Samanody ◽  
Konstantinos D. Demadis ◽  
Peter S. White ◽  
Thomas J. Meyer
Keyword(s):  
Electronic Structure ◽  
Molecular Electronic ◽  
Structure Correlations ◽  
Molecular Electronic Structure
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