Abstract
The main criteria used to determine the strengths of hydrogen bonds OHtctdot;O formed in solid materials are the respective intermolecular bond distances and the wavenumbers of the OH(D) stretching modes observed in the infrared and Raman spectra including their temperature and pressure evolution. The intramolecular OH(D) bond lengths, however, are too inaccurate, by at least one order of magnitude, to provide quantitative information, even if neutron diffraction data are available. This problem, however, has been overcome by improvement of the experimental data via the additivity of the bond valences of the intramolecular OH(D) and intermolecular H(D)tctdot;O bonds (Lutz et al., J. Mol. Struct., 351 (1995) 205). Such corrected internal OH(D) hydrogen bond lengths, which are a powerful measure of the hydrogen-bond strength, correlate nearly linearly with the wavenumbers of the OD stretching modes of isotopically dilute samples (matrix-isolated HDO molecules). The ν OD vs. r OH(D) correlation curve (slope, − 1.19 × 10 −2 pm cm; origin, 126.0 pm; r.m.s. dev., 38 cm −1) thus established for the first time can be used to determine the OH(D) bond lengths of H 2O molecules in solid hydrates from infrared and Raman spectroscopic data.
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