Specific features of the extra strong intermolecular hydrogen bonds in crystals: Insights from the theoretical charge density analysis

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Specific features of extra strong intermolecular hydrogen bonds (H-bonds) are the electron density varying from 0.12 to 0.19a.u. and the negative Laplacian values at the bond critical point. The Kirzhnitz approximation, widely used for estimation of the kinetic energy density from the crystalline electron density, leads to rather large errors (∼15%) for these bonds. The border between the extra strong and strong H-bonds locates at the O⋯O distance around 2.45Å for crystals with the quasi-linear OH⋯O moiety. The simple dependence between the H-bond energy and the O⋯O distance is suggested.