Theochem 452, 227-232 (1998)

DOI:10.1016/S0166-1280(98)00143-2

The additive properties of the electron density at the bond critical points in hydrogen-bonded complexes

The study of a large variety of hydrogen-bonded complexes (protic, hydric and protic-hydric) leads to the conclusion that the electron density at the bond critical point (ρBCP) is an additive property when it is expressed relatively (dimensionless). Equation [ρBCP(01)/ρBCP(1)]+[ρBCP(02)/ρBCP(2)]=1 represents the additive property for the protic cases, for the hydric cases the sum being equal to 2. The isolated molecules can be used to estimate ρBCP(O1) and ρBCp(02) provided a scaling factor of 0.98 is used.