Ab Initio Calculations of the Electronic Properties of Polypyridine Transition Metal Complexes and Their Adsorption on Metal Surfaces in the Presence of Solvent and Counterions

2011 ◽  
Vol 115 (30) ◽  
pp. 9410-9416 ◽  
Author(s):  
E. Ö. Jónsson ◽  
K. S. Thygesen ◽  
J. Ulstrup ◽  
K. W. Jacobsen
Keyword(s):  
Transition Metal ◽  
Ab Initio Calculations ◽  
Metal Complexes ◽  
Ab Initio ◽  
Electronic Properties ◽  
Transition Metal Complexes ◽  
Metal Surfaces

Quantenchemische Rechnungen am Borin (Borabenzol)

1984 ◽  
Vol 39 (7) ◽  
pp. 678-681 ◽  
Author(s):  
Gerhard Raabe ◽  
Eberhard Heyne ◽  
Wolfgang Schleker ◽  
Jörg Fleischhauer
Keyword(s):  
Transition Metal ◽  
Ab Initio Calculations ◽  
Metal Complexes ◽  
Ab Initio ◽  
Molecular Orbital ◽  
Transition Metal Complexes ◽  
Theoretical Investigation ◽  
Partial Answer ◽  
Neutral Ligand ◽  
Reactive Molecule

Although many Borinato-transition metal-complexes have been isolated after the first synthesis and characterisation of such a molecule in 1970, nobody succeeded so far in isolating the unsubstituted neutral ligand Borine (Borabenzene) C5H5B.It is the aim of this theoretical investigation to find at least a partial answer to the question why the free borine should be a highly reactive molecule.The results of semiempirical and ab-initio-calculations presented here show that the LUMO of the free and unsubstituted borine in contrast to benzene and pyridine should be a σ*-molecular orbital which causes pronounced σ-acceptor properties.

On balanced basis sets in ab initio calculations of transition metal complexes

1987 ◽  
Vol 153 (3-4) ◽  
pp. 227-239 ◽  
Author(s):  
L.G. Vanquickenborne ◽  
J. Verhulst ◽  
B. Coussens ◽  
M. Hendrickx ◽  
K. Pierloot
Keyword(s):  
Transition Metal ◽  
Ab Initio Calculations ◽  
Metal Complexes ◽  
Ab Initio ◽  
Transition Metal Complexes ◽  
Basis Sets
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