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研究全麻药物与金属离子相互作用,有助于在分子与电子结构水平上探讨全麻药物的作用机理。运用HF和密度泛函B3LYP等方法,在不同基组水平上优化二价金属离子(Mg~(2+)、Ca~(2+))和一价金属离子(Na~+、K~+)与全麻药物2,6-二异丙基苯酚复合物体系的可能构型,表明复合物能量最低的构型为金属离子与苯环所在平面近似垂直,频率计算结果表明该结构为稳定结构。金属离子与异丙酚结合时,电子从异丙酚向金属离子转移,形成电荷转移复合物。如果金属离子所带电荷相同时,其半径越小与异丙酚的相互作用越大,形成的金属离子复合物越稳定。通过热力学函数计算,熵变(△S)、焓变(△H)和自由能(△G)的变化都有利于形成金属离子复合物。
The study of the interaction between general anesthetics and metal ions helps to explore the mechanism of action of general anesthetics on the molecular and electronic structure levels. By using HF and B3LYP methods, divalent metal ions (Mg2 +, Ca2 +) and monovalent metal ions (Na ~ +, K ~ +) were optimized at different basis sets. With the possible configuration of general anesthetic drug 2,6-diisopropylphenol complex system, it shows that the lowest energy of the complex is that the metal ion is approximately perpendicular to the plane of the benzene ring, and the frequency calculation shows that the structure is stable. When metal ions are combined with propofol, electrons are transferred from the propofol to the metal ions, forming a charge-transfer complex. If the metal ions with the same charge, the smaller the radius and the greater the interaction with propofol, the more stable metal ion complexes formed. The change of entropy change (△ S), enthalpy change (△ H) and free energy (△ G) are all conducive to the formation of metal ion complexes by the thermodynamic function calculation.