| A DFT Study on Intramolecular Hydrogen Bond in Substituted Catechols and Their Radicals |
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| 引用本文： | Hong Yu ZHANG You Min SUN 等. A DFT Study on Intramolecular Hydrogen Bond in Substituted Catechols and Their Radicals[J]. 中国化学快报, 2003, 14(2): 209-212 |
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| 作者姓名： | Hong Yu ZHANG You Min SUN 等 |
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| 作者单位： | [1]LaboratoryforComputationalBiology,ShandongProvincialResearchCenterforBioinformaticEngineeringandTechnique,ShandongUniversityofTechnology,Zibo255049 [2]InstituteofTheoreticalChemistry,S |
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| 基金项目： | supported by the National Natural Science Foundation of China (Grant No. 30100035). |
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| 摘 要： | Density functional theory(DFT)at B3LYP/6-31G(d,p) level was employed to calculate intramolecular hydrogen bond enthalpies (H1HB),O-H charge differencces,O-H bond lengths and bond orders for various substituted catechols and their radicals generated after H-abstraction.It was found that although the charge difference between hydrogen-bonded H and O played a role in determining H1HB,H1HB was mainly governed by the hydrogen bond length.As the oxygen-centedred radiocal has great tendency to form a chemical bond with the H atom,hydrogen bond lengths in catechloic radicals are systematically shorter than those in catechlos,hence,the H1HB for the former are higher than those for the latter.
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| 关 键 词： | 密度泛函理论 DFT 键能 分子内氢键 儿荼酚 衍生物 抗氧化剂 抗氧化活性 |
A DFT Study on Intramolecular Hydrogen Bond in Substituted Catechols and Their Radicals |
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| HONG YU ZHANG,You Min SUN,Lan Fen WANG. A DFT Study on Intramolecular Hydrogen Bond in Substituted Catechols and Their Radicals[J]. Chinese Chemical Letters, 2003, 14(2): 209-212 |
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| Authors: | HONG YU ZHANG You Min SUN Lan Fen WANG |
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| Abstract: | Density functional theory (DFT) at B3LYP/6-31G(d,p) level was employed to calculate intramolecular hydrogen bond enthalpies (HIHB), O-H charge differences, O-H bond lengths and bond orders for various substituted catechols and their radicals generated after H-abstraction. It was found that although the charge difference between hydrogen-bonded H and O played a role in determining HIHB, HIHB was mainly governed by the hydrogen bond length. As the oxygen-centered radical has great tendency to form a chemical bond with the H atom, hydrogen bond lengths in catecholic radicals are systematically shorter than those in catechols. Hence, the HIHB for the former are higher than those for the latter. |
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| Keywords: | Catechol catecholic radical density functional theory intramolecular hydrogen bond. |
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