磷酸酯及其类似物广泛地存在于各种生物分子中，它们的酯基转移过程在生命活动中起了不可替代的作用。许多天然磷酸酯水解酶的活性中心含有金属中心，而且研究证明某些金属配合物确实具有磷酸酯水解活性。影响金属配合物催化活性以及选择性的因素很多，我们将主要致力于研究金属配合物种类与数目、配体效应（配体刚性、第二配位环境、对称/不对称性）、溶剂效应、底物效应、以及反应条件（催化剂浓度、反应温度、pH值）等对催化反应的影响。我们将着力于研究金属配合物催化磷酸酯及其类似水解（醇解）过程的反应机理，比如催化剂活性中心结构、催化剂-底物结合模式、过渡态结构、协同还是分步反应机理、一般碱或者特殊碱催化、反应的决速步骤等。同时我们也将关注实验手段对计算模拟的验证抑或校正。我们希望通过理论与实验相结合，对金属配合物催化磷酸酯及其类似物水解（醇解）的反应机理、催化剂设计与改进、反应条件优化等作出有意义的阐述、建议与指导。

Many biological molecules contain phosphates and their enzymatic phosphate transfer plays important roles in various vital activities. The active sites of many phosphatases contain metal centers and countless researches prove that some metal-complexes could catalyze the hydrolysis of phosphoesters. The catalytical behavior of metal-complex could be affected by many factors, and our group will focus on the aspects of the influences of the determination of metal center and corresponding number, the ligand effect, the solvent effect, the substrate effect and other reaction conditions. We also try to explore the reaction mechanisms of the hydrolysis (solvolysis) of phosphoesters catalyzed by metal-complexes, such as the active sites of catalyst, the catalyst-substrate binding modes, the structures of transition states, concerted or stepwise reaction pathway, general-base-catalyzed or specific-base-catalyzed and the rate-determining steps. We plan to provide a meaningful description of reaction mechanisms, a helpful suggestion on the catalyst design via the utilization of the combination of theoretical and experimental efforts.