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首页> 外文期刊>RSC Advances >Amide-imide tautomerism of acetohydroxamic acid in aqueous solution: quantum calculation and SMD simulations
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Amide-imide tautomerism of acetohydroxamic acid in aqueous solution: quantum calculation and SMD simulations

机译：水溶液中乙酰氧肟酸的酰胺-酰亚胺互变异构：量子计算和SMD模拟

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摘要

The kinetics and the thermodynamics of the amide-imide tautomerizations of acetohydroxamic acid in aqueous solution are studied from a theoretical point of view. Quantum electronic structure calculations (QCISD//MP2, MP2 and M06-2X, applying two continuum solvation methods) and steered molecular dynamic (SMD) simulations (with solute-solvent interaction potentials derived from AMBER van der Waals parameters and electrostatic charges in solution) are taken into account. The elementary and complex tautomerizations from the E-Amide and Z-Amide forms are studied with and without the explicit assistance of a water molecule. The Gibbs free energy of activation for the E-Amide reversible arrow E-Imide and Z-Amide reversible arrow Z-Imide processes are considerably reduced when these processes are assisted by one water molecule. The Gibbs free energy of reaction was also reduced, but to a lesser degree, for each of the processes considered when in the presence of an explicit solvent molecule. The Z-Amide reversible arrow Z-Imide tautomerization, which occurs in two elementary steps, seems to be slightly more favoured from a thermodynamic point of view; however, the E-Amide reversible arrow E-Imide tautomerization, which is an elementary process, is the most kinetically favoured. The SMD simulations led to results which are consistent with those obtained by the three electronic structure methods applied.
机译：从理论的角度研究了乙酰氧肟酸在水溶液中的酰胺酰亚胺互变异构的动力学和热力学。量子电子结构计算（QCISD // MP2，MP2和M06-2X，应用两种连续溶剂化方法）和操纵分子动力学（SMD）模拟（具有从AMBER van der Waals参数导出的溶质-溶剂相互作用势和溶液中的静电荷）被考虑在内。在有或没有水分子的明确协助下，研究了E-酰胺和Z-酰胺形式的基本和复杂的互变异构。当一个水分子辅助这些过程时，E-酰胺可逆箭头E-酰亚胺和Z-酰胺可逆箭头Z-酰亚胺过程的吉布斯活化能大大降低。当存在明确的溶剂分子时，对于所考虑的每个过程，反应的吉布斯自由能也降低了，但程度较小。从热力学的角度看，Z-酰胺可逆箭头Z-酰亚胺互变异构发生在两个基本步骤中，似乎略受青睐。但是，E-Amide可逆箭头E-Imide互变异构是一个基本过程，在动力学上是最受青睐的。 SMD仿真得出的结果与通过三种电子结构方法获得的结果一致。

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