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首页> 外文会议>IMEKOFOODS Conference >EFFECT OF DEHYDROGENATION OR DIHYDROGENATION OF CA-CB BOND OF HYDROXYSTILBENES TO THEIR HYDROGEN ATOM DONATING ACTIVITY: A DFT APPROACH
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EFFECT OF DEHYDROGENATION OR DIHYDROGENATION OF CA-CB BOND OF HYDROXYSTILBENES TO THEIR HYDROGEN ATOM DONATING ACTIVITY: A DFT APPROACH

机译：羟基苯甲苯的Ca-CB键对氢原子捐献活性的脱氢或二氢的影响：DFT方法

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In the present study Density functional theory/Becke's three-parameter hybrid functional combined with the Lee-Yang-Parr correlation functional (DFT/B3LYP) was used to examine the effect of Cα-Cβ bond nature (single, double, triple) in the backbone of hydroxystilbenes to their hydrogen atom transfer (HAT) ability. Tested compounds were trans-resveratrol and its derivatives, for which there are some scarce experimental findings, as well as piceatannol and related compounds. For this purpose bond dissociation enthalpy values were computed in the gas phase to study the effect of the structure free from any external influence and in liquid (benzene, water) phase. Benzene was used as a model of a lipid substrate. Simple phenol, which is usually non-reactive, was used as a reference. The double bond, resulting in molecular planarity, was predicted to favor the single hydrogen transfer. The triple bond, resulting in a linear backbone, was predicted to decrease the ease of such transfer. The saturation of the bond, resulting in loss of planarity, was expected to decrease more the activity. The impact of saturation was predicted to be too negative for trans-resveratrol. However, for piceatannol, an improvement of HAT efficiency was proposed only under stepwise HAT. Such a finding was related to the ease of allylic hydrogen atom donation after the formation of the o-quinone.
机译：在本研究密度函数理论/ BECKE的三参数杂交功能与Lee-yang-Parr相关功能（DFT / B3LYP）相结合，用于检查Cα-Cβ键性质（单一，双重，三联）的效果羟基硅酸盐骨架对其氢原子转移（帽子）能力。测试的化合物是反式白藜芦醇及其衍生物，其缺乏一些稀缺的实验结果，以及Piceatannol和相关化合物。为此目的，在气相中计算粘合焓值，以研究结构不含任何外部影响和液体（苯，水）相的效果。苯被用作脂质基材的模型。使用通常是非反应性的简单苯酚作为参考。预计双键，导致分子平面，有利于单一的氢转移。预测导致线性骨干链的三键降低了这种转移的易于影响。键的饱和度，导致平面性丧失，预期降低了更多的活性。预计饱和的影响对于反式白藜芦醇来说是过分阴性的。但是，对于Piceatannol，仅在逐步帽下提高帽子效率。这种发现与在形成O-醌后易于烯丙基氢原子捐赠有关。

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