Using group (or Loge) functions to explore the transferability of chemical bonds

Abstract The transferability of bonds in a set of small molecules has been explored. The molecular wave‐functions have been calculated from the group (or loge) function method, via a construction based on Gaussian functions. The transferability is very good and the effect of lone pairs on adjacent bonds has been analysed. Furthermore, a very simple procedure has been proposed to estimate the frontiers of the bonds.