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Unimolecular decomposition mechanism of vinyl alcohol by computational study

โœ Scribed by Ju-Xiang Shao; Chun-Ming Gong; Xiang-Yuan Li; Jun Li

Book ID
105886609
Publisher
Springer
Year
2010
Tongue
English
Weight
437 KB
Volume
128
Category
Article
ISSN
1432-2234

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โœ Shao-Kun Wang; Qing-Zhu Zhang; Hua Hou; Bin Wang; Fu-Xiang Liu; Yue-Shu Gu ๐Ÿ“‚ Article ๐Ÿ“… 2010 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 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)/6โ€“31G(d) level. The single point energies have been obtained at higher level of G3 (MP2). Four transition states and eigh