DFT Study of Solvent Effects for Some Organic Molecules Using a Polarizable Continuum Model |
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Authors: | Ying Wang Xinlu Cheng Xiangdong Yang Xiong Yang |
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Institution: | (1) Institute of Atomic and Molecular Physics, Sichuan University, Chengdu, 610065, China |
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Abstract: | Forty ionic molecules are studied by DFT (B3LYP, B3P86), MP4 with different basis sets using the PCM/UAHF model within the self-consistent reaction-field method to assess solvent effects. For these molecules, the solvation free energies (ΔG
sol) in water and the dipole moments in vacuoas well as in water are obtained. By comparing the calculated values of ΔG
sol with experimental values and molecular simulation results, it is found that the ΔG
sol values generated by the DFT method are in better agreement with experimental values. Moreover, especially for the B3LYP/6-31+G∗ level, the results of both ΔG
sol and dipole moments are more accurate considering the lower computational cost. It can be noted that the dipole moments of solutes in water show some increase relative to those in vacuo. |
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Keywords: | Polarizable continuum model B3LYP B3P86 MP4 methods Solvation free energy Dipole moment |
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