Charge distribution from a simple molecular orbital type calculation and non-bonding interaction terms in the force field MAB

@article{Gerber1998ChargeDF,
  title={Charge distribution from a simple molecular orbital type calculation and non-bonding interaction terms in the force field MAB},
  author={Paul R. Gerber},
  journal={Journal of computer-aided molecular design},
  year={1998},
  volume={12 1},
  pages={37-51}
}
A simple and fast method to calculate charge distributions in organic molecules is presented. The method is based on charge shifts within the saturated sigma-system, driven by orbital electronegativities, coupled to a modified Hückel treatment of the unsaturated pi-systems. Experimental molecular dipole moments of a set of 119 molecules are reproduced with a root mean square deviation of 0.36 Debye units. Furthermore, the obtained charge distribution is used to describe hydration free energies… CONTINUE READING
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