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The equilibrium structure of silene H2C=SiH2 from millimeter wave spectra and from ab initio calculations

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Bailleux, S., Bogey, M., Demaison, J., Bürger, H., Senzlober, M., Breidung, J., et al. (1997). The equilibrium structure of silene H2C=SiH2 from millimeter wave spectra and from ab initio calculations. The Journal of Chemical Physics, 106(24), 10016-10026. doi:10.1063/1.473642.


Cite as: http://hdl.handle.net/11858/00-001M-0000-0024-BF55-5
Abstract
Silene, H2CSiH2, has been efficiently produced by pyrolysis of 5,6-bis(trifluoromethyl)- 2-silabicyclo[2.2.2]octa-5,7-diene (SBO). Seven isotopomers have been observed by millimeter- and submillimeter-wave spectroscopy. From the different sets of experimental molecular parameters and from ab initio calculations of the rovibrational interaction parameters, the equilibrium structure has been obtained by a least squares analysis of the rotational constants. The results are: re(Si=C)=1.7039(18) Å, re(C–H)=1.0819(12) Å, re(Si–H)=1.4671(9) Å, ∠HCSi=122.00(4)°, and ∠HSiC=122.39(3)°. This experimental structure is in excellent agreement with the equilibrium geometry calculated at the CCSD(T) level of theory with a cc-pV(Q,T)Z basis set. This is the first experimental determination without any constraint of the Si=C double bond length in the parent compound of the silaalkene family. A lifetime of 30 ms has been observed for this molecule in the gas phase at low pressure.