The most stable SiH3Li structure is inverted
- 1 January 1986
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Chemical Communications
- No. 17,p. 1371-1373
- https://doi.org/10.1039/c39860001371
Abstract
Because of more favourable electrostatic interactions in the ion pair, SiH3 –Li+, the inverted C3v geometry of silyl-lithium (2) is calculated to be 2.4 kcal/mol (MP4/SDTQ/6–31G**//6–31G*+ ZPE) more stable than the ‘tetrahedral’(C3v) isomer (3); the 13.5 kcal/mol barrier separating (2) and (3) involves movement of Li+ from one side of the SiH3 – moiety to the other. (1 cal = 4.184 J.)Keywords
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