Triplet H-C-SiHCl2: Combined matrix-IR and CCSD(T) identification, and the role of the open-shell singlet state - Forschungsportal der Justus-Liebig-Universität Gießen:

Journalartikel

Triplet H-C-SiHCl2: Combined matrix-IR and CCSD(T) identification, and the role of the open-shell singlet state

Autorenliste: Schreiner, PR; Reisenauer, HP; Allen, WD; Sattelmeyer, KW

Jahr der Veröffentlichung: 2004

Seiten: 1163-1166

Zeitschrift: Organic Letters

Bandnummer: 6

Heftnummer: 7

ISSN: 1523-7060

DOI Link: https://doi.org/10.1021/ol049842j

Verlag: American Chemical Society

Abstract:
Triplet carbene H-C-SiHCl2 (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.

Autoren/Herausgeber

- Uni.-Prof. Dr. Peter Richard Schreiner, PhD

Zitierstile

Harvard-Zitierstil: Schreiner, P., Reisenauer, H., Allen, W. and Sattelmeyer, K. (2004) Triplet H-C-SiHCl2: Combined matrix-IR and CCSD(T) identification, and the role of the open-shell singlet state, Organic Letters, 6(7), pp. 1163-1166. https://doi.org/10.1021/ol049842j

APA-Zitierstil: Schreiner, P., Reisenauer, H., Allen, W., & Sattelmeyer, K. (2004). Triplet H-C-SiHCl2: Combined matrix-IR and CCSD(T) identification, and the role of the open-shell singlet state. Organic Letters. 6(7), 1163-1166. https://doi.org/10.1021/ol049842j