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• W2106851408 abstract "The semiempirical Atoms-in-a-Molecule (AIM) hardness matrix, η, is defined, using the usual finite difference formula, ηii = Ii – Ai, for the diagonal AIM hardness and the Ohno formula, ηij = 1/(a2 + R)1/2, for the off-diagonal AIM hardness. The Ohno formula is shown to exhibit the correct asymptotic behavior and satisfies the relevant stability criterion. The normal displacements in the AIM electron populations are examined for pyrrole and N-methyl pyrrole, and their relation to the polarization channels is briefly discussed. The new AIM hardness matrix is also tested by comparing the predicted global hardnesses with the corresponding experimental finite difference data for selected diatomics and triatomics. Finally implications of the hardness combination rules are examined and the corresponding softness combination rules are used to calculate the regional and global softnesses of selected molecules. We examine how the regional softnesses reflect known trends in selectivity of protonation of five membered heterocycles, and comment on the signs of the AIM fukui function and the Hard-Soft-Acids-and-Bases principle." @default.
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• W2106851408 date "1988-03-12" @default.
• W2106851408 modified "2023-10-08" @default.
• W2106851408 title "Molecular hardness and softness parameters and their use in chemistry" @default.
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• W2106851408 doi "https://doi.org/10.1002/qua.560340840" @default.
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