AM1 and PM3 semiempirical models have been employed to study the bonding and structure of 1-methyl-silatrane using full geometry optimization. Heats of formation were calculated at various Si-N distances between 220 and 360pm. Two minima were found on the energy profile when C3 symmetry was retained. A third local energy minimum was found, in a non-symmetrical conformation.
ASJC Scopus subject areas
- Condensed Matter Physics
- Physical and Theoretical Chemistry