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• W3012819496 abstract "Abstract A detailed examination has been made of the force field of the 24 hydrogenbonded complexes 4X-phenol/4Y-pyridine where X = F, Cl, Br, I, H or Me and Y = H, Me, Et or Ph. Referring to a harmonic force field, the following conclusions result: (1) An intermolecular hydrogen bond stretching force constant σ is obtained, which is independent of uncertainties in the phenol and pyridine internal force fields or the relative orientation of these moieties. (2) These values of ƒ σ are linearly related to the p K a of the phenol, or Δ v s , through the series with common base. (3) The OH stretching mode v s is well localised, and thus Δ v s is a good measure of the strength of complexing. (4) The introduction of the intermolecular force field alone, together with changes in the phenol force field, account for all the more notable shifts as a result of hydrogen bonding of the internal mode frequencies of both the phenols and the pyridines. Although they may occur, it is not necessary to invoke any other changes in the internal force fields. (5) The internal mode frequency shifts of the phenol indicate the OH ⋯ N bending force constant as ≅0.07 mdyn A −1 . (6) The introduction of a bent hydrogen bond or of non-bonded interactions destroys the correlation between ƒ σ and Δ v s , suggesting that these do not occur. (7) A harmonic interaction force constant ƒ I between OH and H ⋯ N stretching can be introduced, and a set of ƒ OH ,ƒ σ and ƒ I , compatible with the observed frequencies, fit values from the Lippincott-Schroeder potential to within 2 %. For the phenol/pyridine complex, the best fit values are ƒ σ = 0.631, ƒ OH = 8.49, ƒ I = 1.94 (mdyn A −1 ). (8) A measure of the intermolecular stretching force field, the parameter ƒ R = (ƒ OH ƒ σ − ƒ I ) 2 / (ƒ OH − 2ƒ I + ƒ σ ) is developed. This “relaxation” force constant corresponds to dissociation of the complex, allowing the proton to adopt its minimum energy throughout. Values of ƒ R , fitted to the data, are almost independent of ƒ I , and show similar dependence on structure etc. to ƒ σ , including correlation with Δ v s . (9) The associated high frequency parameter K H = (ƒ OH - 2ƒ I + ƒ σ ) correlates closely with Δ v s . (10) All harmonic force fields imply the D-bond to be slightly weaker than the H-bond. This is probably a result of anharmonic terms. (11) The Lippincott-Schroeder potential does not satisfactorily represent the anharmonicity, if only cubic terms are used. Force fields and assignments for the uncomplexed phenols and pyridines have also been obtained." @default.
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• W3012819496 date "1974-05-28" @default.
• W3012819496 modified "2023-09-27" @default.
• W3012819496 title "ChemInform Abstract: THE INTERMOLECULAR FORCE FIELD OF THE HYDROGEN BOND" @default.
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• W3012819496 doi "https://doi.org/10.1002/chin.197421119" @default.
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