Relation between O—H stretching frequency and hydrogen bond energy: re-examination of the Badger–Bauer rule
- 1 January 1975
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics
- Vol. 71, 955-966
- https://doi.org/10.1039/f29757100955
Abstract
Experimentally a large number of linear relations have been found between the change in OH stretching frequency, Δ, on hydrogen bonding and the hydrogen bond energy, ΔH. A least square treatment of these Δ against ΔH relations is carried out for constant acceptor, variable donor as well as constant donor, variable acceptor systems. Generally, the constant-acceptor plots have much higher values of intercepts than the constant-donor plots. The slopes of the constant-donor plots seem to vary with the basicity of the donor . However, since Δ should go to zero when there is no interaction, it is suggested that the complete Δ against ΔH, relation could be nonlinear. Molecular orbital calculations have been employed to throw light on the Δ against ΔH relation. It is also shown that charge transfer theory when applied to the hydrogen bond predicts a relation between shown that charge transfer theory when applied to the hydrogen bond predicts a relation between ΔH and the quantity ( 2 0– 2)½ where 0 and , are the free and perturbed OH stretching frequencies.Keywords
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