| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5382882 | Chemical Physics Letters | 2012 | 6 Pages |
Abstract
⺠We investigated the hydrolysis of ethyl benzoate by the QM/MC/FEP method. ⺠The diffuse functions affected directly on geometries and energies of calculation. ⺠The model including 2 waters (2W) cannot represent the mechanism of the hydrolysis. ⺠The 3rd water molecule (3W model) is necessary and its position is very important. ⺠The ÎGâ¡ value of 3W model is consistent with the experiment within 1.0 kcal molâ1.
Related Topics
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Chemistry
Physical and Theoretical Chemistry
Authors
Thanayuth Kaweetirawatt, Yohei Kokita, Shiho Iwai, Michinori Sumimoto, Kenji Hori,