Theoretical studies of the metallacyclopropenes c-[MX2C2H2] (M = C, Si, Ge, Sn; X = H, F)
โ Scribed by Boatz, Jerry A.; Gordon, Mark S.; Sita, Lawrence R.
- Book ID
- 120364906
- Publisher
- American Chemical Society
- Year
- 1990
- Tongue
- English
- Weight
- 852 KB
- Volume
- 94
- Category
- Article
- ISSN
- 0022-3654
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
The successive C-H bond dissociation energies of CH,, &Hz. C2H4, and H&O (ketene) are determined using large basis sets and a high level of correlation treatment. For CHI, C2H2, and C2H4 the computed values are in excellent agreement with experiment. Using our results we recommend 107.9 +2.0 and 96.
Ab initio molecular orbltal calculations on the transitton states and barrter heights for the addition of atomtc hydrogen to sllaethylene are carried out. The activation energy for the addition to the silicon site is lower than that to the carbon site, wlnle the exothermicity 1s smaller.