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Xiuhui Lu, Zhenxia Lian, Dongting Liu and Weijie Bao Ab initio study of the mechanism of forming a spiro-heterocyclic ring compound involving Si and Ge from dichlorosilylene germylidene(Cl2Si[DOUBLE BOND]Ge:) and formaldehyde International Journal of Quantum Chemistry 113

Version of Record online: 15 NOV 2012 | DOI: 10.1002/qua.24361

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First-principles calculations are used to study the cycloaddition reaction between silylene germylene (and derivatives) and asymmetric π-bonded systems, using dichlorosilylene germylidene (Cl2Si[DOUBLE BOND]Ge:) and formaldehyde as model molecules for those families of compounds. The reaction is found to go through the formation of a four-membered Si-heterocyclic ring germylene via a [2+2] cycloaddition reaction as initial step. Then, the 4p unoccupied orbital of Ge further reacts with the bonding π-orbital of formaldehyde to form a spiro-Ge-heterocyclic ring compound.

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