The dipole moment of alcohols in the liquid phase and in solution
Journal of Molecular Liquids(2022)
摘要
•Improvement and generalisation of the Self-Consistent Electrostatic Embedding (SCEE) method.•SCEE can accurately quantify the extent of polarization in molecular liquids.•Dielectric continuum methods strongly underestimate polarization.•The polarization process combines mean-field and local solvation effects, both being significant in polar solvents.•Dipole moment of alcohols is enhanced in the liquid phase by about 0.9 D, nearly independently of the molecular structure.
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关键词
Force fields,Polarization,QM/MM,Solvation,Molecular dynamics
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