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Updated: Aug 25, 2026

Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates
Published on: February 15, 2016
Triplet H-C-SiHCl(2): combined matrix-IR and CCSD(T) identification, and the role of the open-shell singlet state
Peter R Schreiner1, Hans Peter Reisenauer, Wesley D Allen
1Institute of Organic Chemistry, Justus-Liebig-University, Heinrich-Buff-Ring 58, 35392 Giessen, Germany. prs@org.chemie.uni-giessen.de
Abstract:
Triplet carbene H-C-SiHCl(2) (1), prepared by a photochemical [1,2]H-shift from 1,1-dichlorosilaethylene, was identified by matching experimental and [CCSD(T)/cc-pVTZ] infrared absorptions. Parts of the potential energy surface were explored utilizing CCSD(T)/cc-pVTZ and B3LYP/6-311+G computations. DFT reproduces the experimental features and CCSD(T) computations for the triplet surface but fails in the description of the open-shell singlet state of 1. We emphasize the notion of electropositive heterosubstitution for the generation of persistent ground-state triplet carbenes.
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