Theoretical challenge to the experimentally determined geometrical structure of dimethylsilaethylene
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Univ. of California, Berkeley, CA (United States); Univ. of Texas, Austin, TX (United States)
The equilibrium geometries of (CH3)2Si=CH2 and H{2Si=CH2 have been determined at the self-consistent-field level of electronic structure theory using a double zeta basis set augmented with d functions on all heavy atoms. For the parent silaethylene, large scale configuration interaction (6920 configurations) demonstrates that electron correlation effects do not qualitatively alter the predicted structure. Because of this, it is concluded that the experimental electron diffraction geometry of Mahaffy, Gutowsky, and Montgomery is likely to be seriously incorrect. Specifically the theoretical prediction for the dimethylsilaethylene Si=C distance is 1.692 Å, while the range of experimental values presented was 1.815 - 1.835 Å.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- DOE Contract Number:
- AC02-05CH11231; W-7405-ENG-48
- OSTI ID:
- 1077849
- Report Number(s):
- LBL-11633
- Journal Information:
- Journal of the American Chemical Society, Vol. 103, Issue 9; ISSN 0002-7863
- Publisher:
- American Chemical Society (ACS)
- Country of Publication:
- United States
- Language:
- English
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