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A theoretical study of the methanediol decomposition mechanism

✍ Scribed by Stanislav Böhm; Roman Navrátil; Josef Kuthan

Book ID
113257404
Publisher
Elsevier Science
Year
1991
Tongue
English
Weight
383 KB
Volume
227
Category
Article
ISSN
0166-1280

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📜 SIMILAR VOLUMES

Methanediol decomposition mechanisms: A
Methanediol decomposition mechanisms: A study considering various ab initio approaches
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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

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Theoretical Study of the Unimolecular Decomposition Mechanism of Chloromethanol
✍ Shao-Kun Wang; Qing-Zhu Zhang; Hua Hou; Bin Wang; Fu-Xiang Liu; Yue-Shu Gu 📂 Article 📅 2010 🏛 John Wiley and Sons 🌐 English ⚖ 278 KB

## Abstract The decomposition pathways of chloromethanol have been studied by __ab initio__ calculation. Equilibriums and transition states have been optimized at the UMP2(full)/6–31G(d) level. The single point energies have been obtained at higher level of G3 (MP2). Four transition states and eigh