scholarly journals Ab Initio Calculations of X-ray Spectra: Atomic Multiplet and Molecular Orbital Effects in a Multiconfigurational SCF Approach to the L-Edge Spectra of Transition Metal Complexes

2012 ◽  
Vol 3 (23) ◽  
pp. 3565-3570 ◽  
Author(s):  
Ida Josefsson ◽  
Kristjan Kunnus ◽  
Simon Schreck ◽  
Alexander Föhlisch ◽  
Frank de Groot ◽  
...  
Keyword(s):  
Transition Metal ◽  
Ab Initio Calculations ◽  
Metal Complexes ◽  
Ab Initio ◽  
Molecular Orbital ◽  
Transition Metal Complexes ◽  
X Ray

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.

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