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 4 MODELLING THE H-BOND BY THERMODYNAMIC METHODS 相关领域
热力学
化学
接受者
结晶学
巴（单位）
计算化学
物理化学
物理
量子力学
气象学
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| 其它 | Acid-base parameters of donors (D-H) and acceptors (:A) are crucial in any D-H···:A bond in view of the hypothesis that the difference ΔPA = PA(D-) - PA(:A) or ΔpKa = pKa(D-H) - pKa(A-H+) drive H-bond strengths, the bond becoming really strong only when this difference tend to zero. This criterion, known as PA/pKa equalization principle, was suggested many years ago but never verified in its generality. This chapter performs a full thermodynamic analysis of the problem showing that it admits general solution by systematic comparisons of PA or pKa values with H-bond solid-state geometries or gas-phase enthalpies, though the combination pKa-geometry has proved to be of more general use. This last method is exploited by compiling extended tables of donor-acceptor pKa values (-14 = pKa = 53), arranging them in an unique bar-chart (the pKa slide rule), and comparing the ΔpKa values computed with the geometries of more than 10,000 crystal structures of X-H···X and N-H···O/O-H···N bonds. |
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