Nature of the Hydrogen Bond

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Abstract
Starting from a molecular orbital viewpoint, a general description is given of hydrogen bonds X—H···Y. The case of weak hydrogen bonds, as in associated liquids, is developed in detail, with the O–H···O bond as an example. The new feature in the treatment is the introduction of excited 2s and 2p orbitals of the hydrogen atom (Sec. II), the consequences of which, it is shown, provide a satisfactory account of the effects of hydrogen bonding both on the X—H stretching infrared band and on dipole moments (Sec. IV). The energy change accompanying hydrogen bond formation is considered as depending on the nature of the hybridization of the atomic orbitals involved (Sec. V). Again it is found that the experimental pattern is reproduced when the 2s and 2p orbitals of hydrogen are included. Moreover the behavior of the energy as a function of the hybridization parameters suggests a way in which the changes in the Xmdash;H bond and in the atom Y can account for the various properties observed in molecular associations due to hydrogen bonding.

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