天然产物研究与开发2013，Vol.25Issue(6)：792-795,4.
山奈酚与水的氢键作用对其抗氧化活性影响的理论研究
The Theory Investigation of the Effect of Intermolecular Hydrogen Bond with Water on the Antioxidant Activity of Kaempferol
摘要
Abstract
Density functional theory (DFT) calculations,based on Becke's three-parameter density functional (B3LYP) method using the 6-31G (2d,2p) basis set,were performed to evaluate the O-H bond dissociation energies (BDEs) and deprotonation energies (DPEs) of kaempferoland its hydrogen bond complex with one or two water molecules.The results showed that the intermolecular hydrogen bond with H2O would change the conformer of kaempferol,twist the dihydral angel between the B ring and AC ring.The BDE and DPE from A5-OH decreased significantly,the transfer and deprotonation of the H atom from A5-OH would be more easily compared to the single kaempferol.It was conffirmed that the water around kaempferol would accelerate the hydrogen atom or proton to dissociate from phenol hydroxyl and promote its antioxidant activity.关键词
山奈酚/B3LYP/6-31G (2d,2p)/分子间氢键/键离解能(BDE)/去质子化能(DPE)Key words
Kaempferol (Kae) / B3LYP/6-31G (2d, 2p) / intermolecular hydrogen bond/ bond dissociation energy (BDE) /deprotonation energy (DPE)分类
化学化工引用本文复制引用
祝亚云,潘良军,赵良容,晏名勋,杨昌英..山奈酚与水的氢键作用对其抗氧化活性影响的理论研究[J].天然产物研究与开发,2013,25(6):792-795,4.基金项目
湖北省自然科学基金项目(2010CDB10704) （2010CDB10704）
