Ab initio procedure for aqueous-phase pKa calculation: the acidity of nitrous acid.
@article{Silva2006AbIP,
title={Ab initio procedure for aqueous-phase pKa calculation: the acidity of nitrous acid.},
author={G. da Silva and E. Kennedy and B. Dlugogorski},
journal={The journal of physical chemistry. A},
year={2006},
volume={110 39},
pages={
11371-6
}
}We present an ab initio procedure for accurately calculating aqueous-phase pKa values and apply it to study the acidity of nitrous acid (HNO2, or HONO). The aqueous-phase pK(a) of nitrous acid was obtained from calculated gas-phase acidities and solvation free energies via a thermodynamic cycle and the solvation model chemistry of Barone et al. (J. Chem. Phys. 1997, 107, 3210). Solvation free energies were calculated at the HF/6-31G(d) level using the dielectric-polarizable continuum and the… CONTINUE READING
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