Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5382567 | Chemical Physics Letters | 2013 | 7 Pages |
Abstract
⺠The ONIOM((RO)B3LYP/6-311++G(2df,2p):PM6) produces accurate BDE(O-H)s of phenols. ⺠The deviation of calculated BDE(O-H) values from experiment is ±1-2 kcal/mol. ⺠BDE(O-H) of curcuminoids and flavanoids extracted from ginger and tea are evaluated. ⺠BDE(O-H) value of enol curcumin is predicted to be 83.3 ± 2.0 kcal/mol. ⺠BDE(O-H) value of epigallocatechin gallate is estimated as 76.0 ± 2.0 kcal/mol.
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Authors
Pham Cam Nam, Asit K. Chandra, Minh Tho Nguyen,