Читать книгу Computational Methods in Organometallic Catalysis - Yu Lan - Страница 44

Entropy effect is very important for multimolecular reactions in organometallic chemistry. In the current computational studies, the entropy correction data often come from the calculation results in gas phase or in the implicit solvent model, which is not enough to reflect the influence of entropy in homogeneous solvent system. The influence of solvents on the entropy majorly restricted translational and rotational entropy and would make the actual free energy of a molecule between the calculated free energy and enthalpy. Sometimes, the inevitable calculation error of the entropy even affects the judgment of the reaction mechanism.