I. Alkorta et al., THE ADDITIVE PROPERTIES OF THE ELECTRON-DENSITY AT THE BOND CRITICAL-POINTS IN HYDROGEN-BONDED COMPLEXES, Journal of molecular structure. Theochem, 452, 1998, pp. 227-232
The study of a large variety of hydrogen-bonded complexes (protic, hyd
ric and protic-hydric) leads to the conclusion that the electron densi
ty at the bond critical point (rho(BCP)) is an additive property when
it is expressed relatively (dimensionless). Equation [rho(BCP)(01)/rho
(BCP)(1)] + [rho(BCP)(02)/rho(BCP)(2)] = 1 represents the additive pro
perty for the protic cases, for the hydric cases the sum being equal t
o 2. The isolated molecules can be used to estimate rho(BCP)(01) and r
ho(BC)p(02) provided a scaling factor of 0.98 is used. (C) 1998 Elsevi
er Science B.V. All rights reserved.