Theoretical Study of the Pyrolysis of Methyltrichlorosilane in the Gas Phase. 1. Thermodynamics
โ Scribed by Ge, Yingbin; Gordon, Mark S.; Battaglia, Francine; Fox, Rodney O.
- Book ID
- 126774951
- Publisher
- American Chemical Society
- Year
- 2007
- Tongue
- English
- Weight
- 479 KB
- Volume
- 111
- Category
- Article
- ISSN
- 1089-5639
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๐ SIMILAR VOLUMES
## Abstract The study of the kinetics and mechanism of dehydrochlorination reaction of 2โmethyl benzyl chloride in the gas phase was carried out by means of electronic structure calculations using ab initio MรณllerโPlesset MP2/6โ31G(d,p), and Density Functional Theory (DFT) methods: B3LYP/6โ31G(d,p)
## Abstract Various ONIOM combinationsโONIOM(HF/6โ31G\*: PM3), ONIOM(B3LYP/6โ31G\*: PM3), ONIOM(MP2/6โ31G\*: PM3), and ONIOM(MP2/6โ31G\*: HF/3โ21G)โwere applied to investigate thermal decomposition mechanisms of four 2โphenoxycarboxylic acids (2โphenoxyacetic acid, 2โphenoxypropionic acid, 2โphenox