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在PBEPBE/6-311++G~(**)水平上,对H_4P_2O_7单体及H_4P_2O_7…H_2O氢键复合物的可能构型进行优化,频率验证,找到复合物的稳定结构,并分析其结构参数,在同样的水平下计算了复合物的结合能,同时进行了振动频率分析.结果表明,H_4P_2O_7单体稳定构型具有C2对称性,对于H_4P_2O_7…H_2O复合物,得到三个稳定构型,其中最稳定复合物的结合能为-18.784 kcal/mol,水与H_4P_2O_7作用位置在连接两个相邻磷酸基的分子内氢键上,形成含有两个较强氢键的多元环状复合物.
At PBEPBE / 6-311 ++ G ~ (**) level, the possible configuration of H_4P_2O_7 monomer and H_4P_2O_7 ... H_2O hydrogen bonding complexes were optimized and frequency verified to find the stable structure of the complex, and the structure was analyzed The results show that the stable configuration of H_4P_2O_7 has C2 symmetry and three stable configurations for the H_4P_2O_7 ... H_2O complex are obtained. Among them, the binding energy of the most stable complex was -18.784 kcal / mol, and the interaction between water and H_4P_2O_7 was formed on the intramolecular hydrogen bond linking two adjacent phosphate groups to form a multi-ring complex containing two strong hydrogen bonds.