引用本文:
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.
Citation: 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.
Citation: 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.
A DFT Study on Intramolecular Hydrogen Bond in Substituted Catechols and Their Radicals
摘要:
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.
English
A DFT Study on Intramolecular Hydrogen Bond in Substituted Catechols and Their Radicals
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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Key words:
- Catechol
- / catecholic radical
- / density functional theory
- / intramolecular hydrogen bond
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