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首页> 外文期刊>The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical >Density Functional Calculations,Synthesis,and Characterization on Two Novel Quadruple Hydrogen-Bonded Supramolecular Complexes
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Density Functional Calculations,Synthesis,and Characterization on Two Novel Quadruple Hydrogen-Bonded Supramolecular Complexes

机译：两种新型四重氢键超分子配合物的密度泛函计算，合成和表征

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摘要

Two novel quadruple hydrogen-bonded supramolecular structure 1:2 adducts of dimethylglyoxime-benzoic acid and dimethylglyoxime-cinnamic acid have been designed and optimized at the B3LYP/6-31G~* level.The calculated results show that,at a temperature of 298.15 K and pressure of 0.1 MPa,the changes in the Gibbs free energy (DELTAG_T) for the two aggregations from monomers to corresponding trimers are 41.7 and -42.7 kJ/mol,respectively,which imply that the processes of forming the trimers are spontaneous.Based on this design,we have synthesized the anticipatory supramolecular compounds successfully by selecting catalysts,and their crystal structures closely resemble the optimized structures.The predicted vibrational frequencies are in good agreement with the experimental values.Thermal stability analyses demonstrate that these two supramolecular compounds are new complexes and they are not the ordinary superposition of the originalmonomers.
机译：在B3LYP / 6-31G〜*水平上，设计并优化了两个新颖的二氢乙二肟基苯甲酸和二甲基乙肟基肉桂酸的氢键超分子结构的1：2加合物。计算结果表明，在298.15 K的温度下在0.1 MPa的压力下，两种聚集体从单体到相应三聚体的吉布斯自由能（DELTAG_T）的变化分别为41.7和-42.7 kJ / mol，这意味着三聚体的形成过程是自发的。本设计通过选择催化剂成功合成了预期的超分子化合物，其晶体结构与优化结构十分相似。预测的振动频率与实验值吻合良好。热稳定性分析表明这两种超分子化合物为新型配合物。它们不是原始单体的普通叠加。

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