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本文采用量子化学的Hatree-Fock方法和密度泛函理论(DFT)的B3LYP方法,在6-31G(d)水平上,研究了2-羟基吡啶分子(Hy)及其酮式互变异构体2(1H)-吡啶酮(Py)与水的相互作用。考察它们之间在形成Hy…H2O,Py…H2O,Hy…Hy,Py…Py和Hy…Py等复合物前后的能量变化和分子结构参数变化特点。计算结果表明,在这些复合物中都形成了较强的氢键作用,在水合物中,Py与水形成复合物时能量降低较多,与实验结果一致。经过零点振动能(ZPVE)和基组叠加误差(BSSE)校正后的复合物离解能分别为38.3,40.8,73.0,82.7和71.1 kJ/mol(B3LYP/6-31G(d)),水合物的离解能远小于二聚体复合物,而酮式结构的二聚体的离解能最大。
In this paper, we used the quantum chemistry Hatree-Fock method and the density functional theory (DFT) B3LYP method to study the effects of 2-hydroxypyridine molecule (Hy) and its keto tautomers on the 6-31G (d) 2 (1H) -pyridone (Py) with water. The energy changes and molecular structure parameters before and after the formation of Hy ... H2O, Py ... H2O, Hy ... Hy, Py ... Py and Hy ... Py were investigated. The calculated results show that strong hydrogen bonds are formed in these complexes. In the hydrates, the energy decreases more when Py and water form complexes, which is consistent with the experimental results. The complex dissociation energies after complexed by ZPVE and BSSE were 38.3, 40.8, 73.0, 82.7 and 71.1 kJ / mol (B3LYP / 6-31G (d)), respectively. The dissociation energy can be far less than the dimer complex, while the dimer of the keto structure dissociates the most.