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运用密度泛函B3LYP方法 ,在 6 3 1G 水平上设计优化了丁二酮肟与苯甲酸通过四重氢键构筑的异三聚体超分子 .此异三聚体的总能量比三个单体总能量之和低 14 4 0 816kJ/mol,四重氢键的平均键能约为 3 6 0 2 0 4kJ/mol,属中高强度 ;2 98 15K时吉布斯自由能变化ΔGT=-4 1 70kJ/mol ,显示形成三聚体的反应可自发进行 .在此设想指导下 ,实验合成出相关异三聚体 ,并得到了晶体结构 ,与预测的结构极为相似 .热性能分析显示 ,此三聚体不是三个单体的简单叠加 ,而是一个不同于其单体的全新化合物 .理论计算数据与实验结果的一致性 ,证明了理论计算的预见性 .
The density functional B3LYP method was used to design and optimize the heterotrimeric supermolecule constructed by tetragonal hydrogen bonding of dimethylglyoxime and benzoic acid at a 631G level.The total energy of this heterotrimer was lower than that of the three monomers The total energy sum is 14 4 0 816kJ / mol, the average bond energy of the quadruple hydrogen bond is about 362020kJ / mol, belonging to medium and high intensity. The Gibbs free energy at 2 98 15K is ΔGT = -4 1 70kJ / mol, showing that the formation of trimer reaction spontaneously carried out under the guidance of this idea, experimental synthesis of heterotrimers, and obtained the crystal structure, and the predicted structure is very similar to the thermal performance analysis shows that the three The polymer is not a simple superposition of three monomers, but a new compound different from the monomer. The consistency between theoretical calculation data and experimental results proves the predictability of theoretical calculation.