Rapid estimation of charge distribution. II. Heteroatoms

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Abstract
A rapid method for estimating CNDO charges in large data bases using a reparameterized Del Re method has been described previously. In this article the method is extended to saturated compounds containing B, N, O, F, Si, P, S, and Cl. Good results are obtained by forcing the Del Re δo parameter for each element to be linearly related to its Pauling electronegativity, but with the slopes and intercepts being different for second‐ and third‐row elements. With a test set of 17 compounds and 71 atoms, the CNDO charge was reproduced with an average deviation of ±0.03. The largest deviations, up to ±0.2, were observed for carbons having multiple F or Cl substituents and for sterically hindered atoms. © 1992 by John Wiley & Sons, Inc.