水溶剂效应对于加氢催化反应的影响理论研究

Theoretical Study on the Water Solvent Effect on Hydrogenation Catalytic Reaction

摘要: 溶剂效应对反应的影响的关注历史悠久。以水溶剂为例，一般来说，在计算模拟水溶液环境下的催化反应时，在体系中的水分子主要分为两种。一种水分子直接参与反应；另一种水分子不参与反应，但是在外围形成水溶液环境，会与内部水分子产生静电势的吸引能，对质子转移过程有影响。溶剂化效应在多数催化反应中都具有很重要的作用，但是目前为止，还是没有成熟的解决方法。所以关于此方向的相关研究还是具有重要意义的。并且，关于此类研究，需要理论与实验相结合，不仅要建立合适的水溶剂模型，还要模拟反应物在水溶液中的反应过程。并且利用恰当的理论计算化学的方法计算该模型的可行性，探究水溶剂对催化反应的影响，而且最好能够有实验加以辅助，将理论结果与实验结果相对比，查看其水溶液效应具有如何的深入影响。通过研究水溶剂效应，对理解和合理化溶剂和液体环境对分子性质的作用的理论发展具有重要作用。并且为了解解决方案中的化学反应，仍然需要进一步开发。

Abstract: The influence of the solvent effect on the reaction has a long history. Taking the water solvent as an example, generally speaking, when calculating the catalytic reaction in a simulated aqueous solution environment, the water molecules in the system are mainly divided into two types. One type of water molecule directly participates in the reaction; the other type of water molecule does not participate in the reaction, but the formation of an aqueous solution environment at the periphery will generate an electrostatic potential attraction energy with the internal water molecule, which has an effect on the proton transfer process. The solvation effect plays an important role in most catalytic reactions, but so far there is no mature solution. Therefore, relevant research in this direction is still of great significance. And, for such research, it is necessary to combine theory and experiment, not only to establish a suitable water-solvent model, but also to simulate the reaction process of the reactants in the aqueous solution; use the appropriate theoretical computational chemistry to calculate the feasibility of the model, and explore the effect of water solvent on the catalytic reaction. It is better to have an experiment to assist, and compare the theoretical result with the experimental result, to see how the water solvent affects in-depth impact. By studying the effect of water solvent, it plays an important role in understanding and rationalizing the theoretical development of the effect of solvent and liquid environment on molecular properties. And to understand the chemical reactions in the solution, further development is still needed.