DFT法研究没食子酸对树脂吸附苯酚的影响

DFT法研究没食子酸对树脂吸附苯酚的影响 DFT Study on the Effect of Gallic Acid on Adsorption of Phenol by Resin 于海艳 YU Haiyan 1 first-author 陈辛 CHEN Xin 1 王坚 WANG Jian 1 殷明星 YIN Mingxing 1 张倩 ZHANG Qian 1 盐城师范学院化学化工学院 盐城师范学院化学化工学院 School of Chemistry and Chemical Engineering,Yancheng Normal University School of Chemistry and Chemical Engineering,Yancheng Normal University 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. The molecular structures for DFT（Density Functional Theory） study were full optimized by the B3LYP method using the 6-311++G** basis set,in both the gaseous and aqueous phases,and the PCM（Polarizable Continuum Model） solvate theory model was employed for aqueous solution calculations.The hydrogen bonds,formed between the molecules of gallic acid and the molecules of water or phenol,were studied by DFT method,and then the effects on the adsorption of gallic acid and phenol by resin were discussed.The calculation results indicated that the hydroxyl group in gallic acid could form hydrogen bonds with water and phenol molecules,which led to a strong hydrophilicity of gallic acid and a little effect on adsorption of phenol by resin.Additional,the solvent effect influenced the adsorption of phenol and gallic acid by resin. 没食子酸 苯酚 密度泛函 氢键 吸附 gallic acid phenol DFT（density functional theory） hydrogen bond adsorption 10.14188/j.1671-8836.2013.01.014 O647.3 江苏省高校自然科学基金（12KJD480003）;江苏省大学生创新实验项目 2013-01-01 2021-04-01 1 59