Multicenter bonds, bond valence and bond charge apportion

摘要

In the same way that the valence of an atom issues from the definition of bond index, we shoe here that the three-center bond index lends itself to the definition of a bond valence. Within the charge of a bond, we show that its self-charge (i.e., the amount of electron kept by the atoms involved in the bond) is parted in a such a way that the more electronegative atom tends to allot more electronic charge than the other atom. We give examples of these quantities and discuss the results for different kinds of chemical systems. We also show some results for four-center indices and report six-center indices for hexagonal rings. (author). 54 refs., 4 figs., 8 tabs. (Atomindex citation 27:073630)