Hydrogen-Bond Dissociation Energies from the Properties of Isolated Monomers.

ABSTRACT: The strength of binding, as measured by the equilibrium dissociation energy D_e of an isolated hydrogen-bonded complex B···HX, where B is a simple Lewis base and X = F, Cl, Br, I, CN, CCH, or CP, can be determined from the properties of the infinitely separated components B and HX. The properties in question are the maximum and minimum values σ_max(HX) and σ_min(B) of the molecular electrostatic surface potentials on the 0.001 e/bohr³ iso-surfaces of HX and B, respectively, and two recently defined quantities: the reduced electrophilicity Ξ_HX of HX and the reduced nucleophilicity И_B of B. It is shown that D_e is given by the expression D_e = {σ_max(HX)σ_min(B)} И

SUBMITTER: Alkorta I 

PROVIDER: S-EPMC10240493 | biostudies-literature | 2023 Jun

REPOSITORIES: biostudies-literature