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- W2065964307 abstract "Dimerization energies, ED, internuclear separations, R, and directionality angles have been obtained for the electron donor substituted hydrogen bonds, HOH…OHX, XH, CH3, NH2, OH, and F, from ab initio molecular orbital calculations with the 4-31 The internuclear separations and directionalities vary little over the range of substituents and ED x R is proportional to the electronegativities of the substituents. The results are explained by a simple physical model originally derived for hydride electron donors. The substituted electron donors are described in terms of an atomic pseudo-potential which replaces the OX bond. The linearity between ED x R and electron donor atom charge known to exi NH3, OH2, and FH can be extended to the substituted monomers and this provides a quantitative link with the OX pseudopotential from whi effective ΔI values are obtained." @default.
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- W2065964307 date "1977-12-01" @default.
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- W2065964307 title "The effect of electron donor substitution on hydrogen bonding" @default.
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- W2065964307 doi "https://doi.org/10.1016/0378-4487(77)80035-6" @default.
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