We thank the Deutsche Forschungsgemeinschaft, the Centre National de la Recherche Scientifique (GDR “PCMGI”), the German/French PROCOPE program, the Volkswagen-Stiftung, and the Schweizerischer Nationalfonds for financial support, Y. L. thanks the European Union for a Human Capital and Mobility postdoctoral fellowship.
Silaethene H2CSiH2: Millimeter Wave Spectrum and Ab Initio Calculations†
Article first published online: 22 DEC 2003
Copyright © 1996 by VCH Verlagsgesellschaft mbH, Germany
Angewandte Chemie International Edition in English
Volume 35, Issue 21, pages 2513–2515, November 18, 1996
How to Cite
Bailleux, S., Bogey, M., Breidung, J., Bürger, H., Fajgar, R., Liu, Y., Pola, J., Senzlober, M. and Thiel, W. (1996), Silaethene H2CSiH2: Millimeter Wave Spectrum and Ab Initio Calculations. Angew. Chem. Int. Ed. Engl., 35: 2513–2515. doi: 10.1002/anie.199625131
- Issue published online: 22 DEC 2003
- Article first published online: 22 DEC 2003
- Manuscript Received: 20 MAY 1996
- ab initio calculations;
- millimeterwave spectroscopy;
- silicon compounds;
- structure elucidation
139 rotational lines of the 28Si isotopomer of free silaethene H2CSiH2 (1) have been observed in the gas phase by millimeter wave spectroscopy. The search was guided by ab initio calculations at the MP2, CCSD, and CCSD(T) levels with TZ2Pf basis sets. The rotational constants determined experimentally and by ab initio methods for 1 with a planar C2v-symmetric structure agree within about 0.5%. Compound 1 was best produced by vacuum pyrolysis of 5,6-bis(trifluoromethyl)-2-silabicyclo[2.2.2]octa-5,7-diene in an Ar stream; 1 decomposes exponentially with a 1/e lifetime at ambient temperature of 30±2 ms.