A general, elementary but accurate, theory of Bronsted acidity is presented. This theory is essentially based on the assumption that the proton, hosted in the electronic cloud of the base, is in a linear superposition of two states, bare and solvated, and in each of them it feels only the electrostatic energy of the anion plus the self-energy considered as an adiabatic potential. The proposed theory describes the hosting atom simply in terms of Thomas-Fermi atom with a minimum of computational complexity; predicts bond energies and distances of noble-gas acids AH+ (A = Ne, Ar, Kr, Xe) and bond energies of hydrogen halides HX (X = F, Cl, Br, I) with average accuracies around 10%; qualitatively explains the observed regularities of all X(-n)H(n)H+ acids [where X represents any element of Group (18-n) and -n is its oxidation number]; and accounts for the experimental strengths of ROH bases and oxoacids.
The Acid Bond
RE, Nazzareno
1994-01-01
Abstract
A general, elementary but accurate, theory of Bronsted acidity is presented. This theory is essentially based on the assumption that the proton, hosted in the electronic cloud of the base, is in a linear superposition of two states, bare and solvated, and in each of them it feels only the electrostatic energy of the anion plus the self-energy considered as an adiabatic potential. The proposed theory describes the hosting atom simply in terms of Thomas-Fermi atom with a minimum of computational complexity; predicts bond energies and distances of noble-gas acids AH+ (A = Ne, Ar, Kr, Xe) and bond energies of hydrogen halides HX (X = F, Cl, Br, I) with average accuracies around 10%; qualitatively explains the observed regularities of all X(-n)H(n)H+ acids [where X represents any element of Group (18-n) and -n is its oxidation number]; and accounts for the experimental strengths of ROH bases and oxoacids.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
