✦ LIBER ✦
Methanediol decomposition mechanisms: A study considering various ab initio approaches
✍ Scribed by Stanislav Böhm; Diana Antipova; Josef Kuthan
- Book ID
- 102653203
- Publisher
- John Wiley and Sons
- Year
- 1996
- Tongue
- English
- Weight
- 572 KB
- Volume
- 58
- Category
- Article
- ISSN
- 0020-7608
No coin nor oath required. For personal study only.
✦ Synopsis
The alternative decomposition reactions CH,(OH), + CH,O + H,O and CH,(OH), + H,O + CH,O + 2H,O are investigated using the semiempirical PM3 as well as the ab initio HF/3-21G, HF/6-31G, HF/6-31C* *, and MP2/6-31G* * calculations. Reactants, products, and appropriate transition states are located on corresponding potential energy surfaces and compared with those reported in earlier studies.