An energetically low-lying silacyclopropyne isomer of SiC2

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Abstract
We have discovered a low‐lying cyclic isomer of Si–C–C which is best described as a three‐membered ring with a weak carbon–carbon triple bond. In these theoretical studies a double zeta plus polarization basis set was used initially. At the self‐consistent‐field (SCF) and two‐configuration (TC) SCF levels of theory the ring structure is a transition state leading to linear Si–C–C. A configuration interaction (CI) treatment at the SCF optimized cyclic geometry, however, show it to lie 1.1 kcal/mol below the linear structure. Extension of the basis set to include a second set of d functions on each atom gives a final prediction that the ring structure lies ∼5 kcal below linear SiCC.

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