Читать книгу Computational Methods in Organometallic Catalysis - Yu Lan - Страница 43

In computational organometallic chemistry, most of the computing systems are homogeneous catalysis in solution. However, the existing computational capability can only support the calculation method based on the implicit solvent model level. This model has a good effect in dealing with weak polar solvents, but still has a large error for polar solvent. Especially for protonic solvents, it is difficult to get satisfactory results from the implicit solvent model.