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Electronic Structure and Reactivity of a [1],[1]Disilamolybdenocenophane
Author(s) -
Arnold Thomas,
Braunschweig Holger,
Gross Manuela,
Kaupp Martin,
Müller Robert,
Radacki Krzysztof
Publication year - 2010
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.200902883
Subject(s) - reactivity (psychology) , azobenzene , metal , reagent , density functional theory , carbene , electronic structure , polar , chemistry , substrate (aquarium) , crystallography , materials science , computational chemistry , stereochemistry , molecule , organic chemistry , physics , catalysis , medicine , alternative medicine , oceanography , pathology , astronomy , geology
The electronic structure of the two‐fold bridged [1],[1]disilamolybdenocenophane has been analyzed by means of density functional theory. As predicted, the relatively high charge at the metal center and, in particular, the highly strained geometry determine a noticeable reactivity towards unsaturated organic substrates. Thus, treatment with the nonpolar reagents 2‐butyne and azobenzene leads to side‐on coordination of the substrate to the metal center, whereas the reaction with polar tert ‐butylisonitrile gives a highly unusual structural motif in the form of an ansa ‐carbene.