Theoretical analysis of the oxocarbons: structure and spectroscopic properties of croconate ion and its coordination compound with lithium

2001 ◽  
Vol 3 (17) ◽  
pp. 3499-3505 ◽  
Author(s):  
Georgia M. A. Junqueira ◽  
William R. Rocha ◽  
Wagner B. De Almeida ◽  
He′lio F. Dos Santos
Keyword(s):  
Theoretical Analysis ◽  
Coordination Compound ◽  
Spectroscopic Properties

A novel o-vanillin Fe(iii) complex catalytically active in C–H oxidation: exploring the magnetic exchange interactions and spectroscopic properties with different DFT functionals

2021 ◽  
Author(s):  
Oksana V. Nesterova ◽  
Olga Yu. Vassilyeva ◽  
Brian W. Skelton ◽  
Alina Bieńko ◽  
Armando J. L. Pombeiro ◽  
...  
Keyword(s):  
Long Range ◽  
Coordination Compound ◽  
Exchange Coupling ◽  
Exchange Interactions ◽  
Spectroscopic Properties ◽  
Alkane Oxidation ◽  
Magnetic Exchange ◽  
Efficient Catalyst ◽  
Catalytically Active

A new Fe(iii) coordination compound of o-vanillin acts as an efficient catalyst for alkane oxidation and features long-range exchange coupling between metal centres.

Theoretical analysis of the oxocarbons: The solvent and counter-ion effects on the structure and spectroscopic properties of the squarate ion

2002 ◽  
Vol 5 (3) ◽  
pp. 437-445 ◽  
Author(s):  
Georgia M. A. Junqueira ◽  
Willian R. Rocha ◽  
Wagner B. De Almeida ◽  
Hélio F. Dos Santos
Keyword(s):  
Theoretical Analysis ◽  
Spectroscopic Properties ◽  
Counter Ion ◽  
Ion Effects

Microdiffraction Patterns of Small Metallic Particles II; Theoretical Analysis

1982 ◽  
Vol 40 ◽  
pp. 668-669
Author(s):  
A. Gómez ◽  
P. Schabes-Retchkiman ◽  
M. José-Yacamán ◽  
T. Ocaña
Keyword(s):  
Experimental Data ◽  
Electron Diffraction ◽  
Theoretical Analysis ◽  
Size Range ◽  
Dynamical Theory ◽  
Metallic Particles ◽  
Splitting Effect

The splitting effect that is observed in microdiffraction pat-terns of small metallic particles in the size range 50-500 Å can be understood using the dynamical theory of electron diffraction for the case of a crystal containing a finite wedge. For the experimental data we refer to part I of this work in these proceedings.

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