摘要
An empirical method is proposed to estimate atomic charge for electrical neutral molecules containing multi-centers or groups. The harmonic mean is adopted and extended to estimate the electron density distribution of this kind of molecules. The results show that the data calculated not only are consistent with the principle of electronegativity equalization, but also more reasonable. Why organic acids are stronger than organic alcohols in acidity has been discussed on the basis of calculated partial charges.
An empirical method is proposed to estimate atomic charge for electrical neutral molecules containing multi-centers or groups. The harmonic mean is adopted and extended to estimate the electron density distribution of this kind of molecules. The results show that the data calculated not only are consistent with the principle of electronegativity equalization, but also more reasonable. Why organic acids are stronger than organic alcohols in acidity has been discussed on the basis of calculated partial charges.
