A Comparative Study of Electrostatic Similarity Indices

摘要

In this study, the ethanol molecule was superimposed on a set of molecules (ethane, ethantiol, ethilamine, methanol, propane and water). Similarity, on the basis of the molecular electrostatic poten- tial (MEP), was evaluated on the semiempirical AMl and HF/6-31+G~* . The Carbo index was used as a measure of similar- ity and three different formalisms were used for similarity evalua- tions: the MEP by the grid method, the ESP charge by the grid method and the ESP charge by the Gaussian approximation. It was found that the choice of the MO method and formalism do not play an important role when indices are high.