| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 9591200 | Journal of Molecular Structure: THEOCHEM | 2005 | 7 Pages |
Abstract
Ester hydrolysis is described by chemical descriptors calculated from quantum mechanic methods. Statistical analysis with good fitting (cross-validated Radj2=92.4%) and predicting capability (cross-validated Radj2=91.9% for test molecules) were established through multiple linear regression. Contributions of descriptors in these statistical models were compared and the two-variable models provide sufficient information at high level of calculation.
Related Topics
Physical Sciences and Engineering
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Physical and Theoretical Chemistry
Authors
Hongzhou Zhang, Xianggui Qu, Howard Ando,