engleski

Computational study on reactivity of cyclic organometallic dienes containing silicon and germanium

Results of DFT (B3LYP/LAN2DZ) quantum-chemical study of reactivity of penta- and hexacyclic metalloles (Si, Ge and Sn) in Diels-Alder cycloaddition reactions are described. It was found that computational method employed correctly predicted experimentally observed stereochemical outcome of the related reactions, which are governed by steric interactions in the transition states.

Diels-Alder reaction; dienes; cycloaddition; DFT calculations

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