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用密度泛函B3LYP/6-311++G**理论,对气相和水相中(PCM溶剂模型应用于水相计算)所研究物种进行全自由度优化,通过研究没食子酸与水及苯酚分子间的氢键作用,探讨了没食子酸与水或苯酚分子间的作用力,进而研究了树脂对没食子酸、苯酚吸附的影响及没食子酸对树脂吸附苯酚的影响.计算结果显示,没食子酸的羟基能与水分子形成双聚氢键,显示出极强的亲水性,且与苯酚分子亦可形成三氢键,与苯酚之间有一定的作用力;没食子酸的存在影响树脂吸附苯酚;溶剂化效应对树脂吸附没食子酸和苯酚也具有一定的影响.
By using the B3LYP / 6-311 ++ G ** theory, the degrees of freedom of the species studied in the gas phase and in the aqueous phase (PCM solvent model applied to the water phase calculation) were optimized. By studying the interaction of gallic acid with water and phenol molecules And the interaction between gallic acid and water or phenol was discussed.The effect of resin on the adsorption of gallic acid and phenol and the effect of gallic acid on the adsorption of phenol by resin were also studied.The results showed that the content of gallic acid Can form double-hydrogen bonds with water molecules, showing a very strong hydrophilicity, and can also form three hydrogen bonds with phenol molecules, and have a certain force between the phenol; the presence of gallic acid affects the resin adsorption of phenol; the solvent The effect of the resin adsorption of gallic acid and phenol also have a certain impact.