Portal de Periódicos da CAPES

The most stable SiH 3 Li structure is inverted

1986; Royal Society of Chemistry; Issue: 17 Linguagem: Inglês

10.1039/c39860001371

2050-5639

Paul von Ragué Schleyer, Timothy Clark,

Inorganic Fluorides and Related Compounds

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.)