THE ADDITIVE PROPERTIES OF THE ELECTRON-DENSITY AT THE BOND CRITICAL-POINTS IN HYDROGEN-BONDED COMPLEXES

Authors
ALKORTA I ROZAS I ELGUERO J
Citation
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
Citations number
38
Categorie Soggetti
Chemistry Physical
Journal title
Journal of molecular structure. Theochem → ACNP
ISSN journal
01661280
Volume
452
Year of publication
1998
Pages
227 - 232
Database
ISI
SICI code
0166-1280(1998)452:<227:TAPOTE>2.0.ZU;2-E
Abstract
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.