过渡金属配合物中的显著范德华效应。
Significant van der Waals Effects in Transition Metal Complexes.
作者信息
Siegbahn Per E M, Blomberg Margareta R A, Chen Shi-Lu
机构信息
Department of Physics, ALBA NOVA and Department of Biochemistry and Biophysics, Arrhenius Laboratory, Stockholm University, SE-106 91, Stockholm, Sweden, and School of Science, Beijing Institute of Technology, Beijing 100081, P.R. China.
出版信息
J Chem Theory Comput. 2010 Jul 13;6(7):2040-4. doi: 10.1021/ct100213e.
There is, in general, very good experience using hybrid DFT to study mechanisms of enzyme reactions containing transition metals. For redox reactions, the B3LYP* functional, which has 15% exact exchange, has been shown to be particularly accurate. Still, there are some cases which have turned out to be quite difficult with large errors. In the present study, the effects of van der Waals interaction have been investigated for these cases, using the empirical formula of Grimme. The results are encouraging.
总体而言，使用杂化密度泛函理论（DFT）研究含过渡金属的酶反应机制有非常好的经验。对于氧化还原反应，具有15%精确交换的B3LYP*泛函已被证明特别准确。然而，仍有一些情况出现了很大误差，处理起来相当困难。在本研究中，针对这些情况使用Grimme的经验公式研究了范德华相互作用的影响。结果令人鼓舞。
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