The most stable SiH3Li structure is inverted
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.)