引用本文:
Hong Yu ZHANG, You Min SUN, De Zhan CHEN. Why Static O-H Bond Parameters Cannot Characterize the Free Radical Scavenging Activity of Phenolic Antioxidants:ab initio Study[J]. Chinese Chemical Letters,
2001, 12(1): 75-78.
Citation: Hong Yu ZHANG, You Min SUN, De Zhan CHEN. Why Static O-H Bond Parameters Cannot Characterize the Free Radical Scavenging Activity of Phenolic Antioxidants:ab initio Study[J]. Chinese Chemical Letters, 2001, 12(1): 75-78.
Citation: Hong Yu ZHANG, You Min SUN, De Zhan CHEN. Why Static O-H Bond Parameters Cannot Characterize the Free Radical Scavenging Activity of Phenolic Antioxidants:ab initio Study[J]. Chinese Chemical Letters, 2001, 12(1): 75-78.
Why Static O-H Bond Parameters Cannot Characterize the Free Radical Scavenging Activity of Phenolic Antioxidants:ab initio Study
摘要:
The static O-H bond parameters including O-H bond length, O-H charge difference, O-H Mulliken population and O-H bond stretching force constant (k) for 17 phenols were calculated by ab initio method HF/6-31G**. In combination with the O-H bond dissociation enthalpies (BDE) of the phenols determined by experiment, it was found that there were poor correlationships between the static O-H bond parameters and O-H BDE. Considering the good correlationship between O-H BDE and logarithm of free radical scavenging rate constant for phenolic antioxidant, it is reasonable to believe that the ineffectiveness of static O-H bond parameters in characterizing antioxidant activity arises from the fact that they cannot measure the O-H BDE.
English
Why Static O-H Bond Parameters Cannot Characterize the Free Radical Scavenging Activity of Phenolic Antioxidants:ab initio Study
Abstract:
The static O-H bond parameters including O-H bond length, O-H charge difference, O-H Mulliken population and O-H bond stretching force constant (k) for 17 phenols were calculated by ab initio method HF/6-31G**. In combination with the O-H bond dissociation enthalpies (BDE) of the phenols determined by experiment, it was found that there were poor correlationships between the static O-H bond parameters and O-H BDE. Considering the good correlationship between O-H BDE and logarithm of free radical scavenging rate constant for phenolic antioxidant, it is reasonable to believe that the ineffectiveness of static O-H bond parameters in characterizing antioxidant activity arises from the fact that they cannot measure the O-H BDE.
扫一扫看文章
计量
- PDF下载量: 0
- 文章访问数: 0
- HTML全文浏览量: 0
下载:
