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Issue 0, 1975
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Relation between O—H stretching frequency and hydrogen bond energy: re-examination of the Badger–Bauer rule

Abstract

Experimentally a large number of linear relations have been found between the change in OH stretching frequency, Δ[small nu, Greek, macron], on hydrogen bonding and the hydrogen bond energy, ΔH. A least square treatment of these Δ[small nu, Greek, macron] 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[small nu, Greek, macron] should go to zero when there is no interaction, it is suggested that the complete Δ[small nu, Greek, macron] against ΔH, relation could be nonlinear. Molecular orbital calculations have been employed to throw light on the Δ[small nu, Greek, macron] 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 ([small nu, Greek, macron]20[small nu, Greek, macron]2)½ where [small nu, Greek, macron]0 and [small nu, Greek, macron], are the free and perturbed OH stretching frequencies.

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Article information


J. Chem. Soc., Faraday Trans. 2, 1975,71, 955-966
Article type
Paper

Relation between O—H stretching frequency and hydrogen bond energy: re-examination of the Badger–Bauer rule

C. N. R. Rao, P. C. Dwivedi, H. Ratajczak and W. J. Orville-Thomas, J. Chem. Soc., Faraday Trans. 2, 1975, 71, 955
DOI: 10.1039/F29757100955

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