Calculation of stacking geometries by a modified MM2 method

The MM2 method has been modified using a three‐center charge model aimed at determining stacking geometries. The stacking interactions for the benzene dimer, porphine dimer, and bis(4,5‐diazafluoren‐9‐one thiosemicarbazonato)palladium(II) have been assessed with both the three‐center charge model and the conventional single‐center charge model using the MM2 method. The modified MM2 method always gave better results than the conventional method, and the obtained structures by the former method are in good agreement with the proposed structures from those theoretical and experimental results. The possible advantages of using the three‐center charge model for complex systems are also discussed. © 2001 John Wiley & Sons, Inc. J Comput Chem 22: 835–845, 2001

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