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Correlation of O-H stretching frequencies and O-H…O hydrogen bond lengths in minerals

Korrelation von O-H-Streckfrequenzen und O-R…O-Wasserstoffbrückenlängen in Mineralen

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Abstract

A correlation of O-H stretching frequencies (from infrared spectroscopy) with O…O and R…O bond lengths (from structural data) of minerals was established. References on 65 minerals yielded 125 data pairs for the d(O…0)-v correlation; due to rare or inaccurate data on proton positions, only 47 data pairs were used for the d(H…O)-v correlation. The data cover a wide range of wavenumbers from 1000 to 3738 cm−1 and O…O distances from 2.44 to 3.5 Å. They originate from silicates, (oxy)hydroxides, carbonates, sulfates, phosphates, and arsenates with OH−, H2O, or even H3O −2 units forming very strong to very weak H bonds. The correlation function was established in the form v(cm−1) = 3592-304 · 109 · exp(-d(O…O)/0.1321), R 2 = 0.96. Because of deviations from ideal straight H bonds, i.e. bent or bifurcated geometry, dynamic proton behavior, but also due to factor group splitting and cationic effects, data scatter considerably around the regression line. The trends of previous correlation curves and of theoretical considerations were confirmed.

Zusammenfassung

Eine Korrelation zwischen O-H-Streckfrequenzen (aus IR-spektroskopischen Messungen) und O…O- sowie H…O-Bindungslängen (aus Strukturdaten) von Mineralen wurde erstellt. Literaturzitate über 65 Minerale lieferten 125 Datenpaare für die d(O…O)-v-Korrelation. Aufgrund seltener oder ungenauer Daten tiber Wasserstoffpositionen konnten nur 47 Datenpaare für die d(H…0)-v-Korrelation verwendet werden. Die Daten decken einen weiten Wellenzahlbereich von 1000 bis 3738 cm−1 und O…O-Bindungslängen von 2.44 bis 3.5 Å ab. Sie entstammen Silikaten, (Oxi)hydroxiden, Karbonaten, Sulfaten, Phosphaten und Arsenaten mit OH−, H2O, oder sogar H3O −2 Gruppen, welche sehr starke bis sehr schwache Wasserstoffbrücken ausbilden. Die Korrelationsfunktion wurde in der Form v(cm−1) = 3592-304 · 109 · exp(-d(O…O)/0.1321), R 2 = 0.96 erstellt. Aufgrund von Abweichungen von idealen gestreckten H-Brücken, d.h. geknickter oder gegabelter Geometrie, dynamischem Verhalten der Protonen, aber auch wegen Faktorgruppenaufspaltung und Kationeneffekten, streuen die Daten beachtlich urn die Regressionslinie. Die Trends früherer Korrelationskurven und theoretischer Berechnungen wurden bestätigt.

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  1. Institut für Mineralogie und Kristallographie, Universität Wien — Geozentrum, A-1090, Vienna, Austria

    Engen Libowitzky

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Libowitzky, E. Correlation of O-H stretching frequencies and O-H…O hydrogen bond lengths in minerals. Monatshefte fuer Chemie 130, 1047–1059 (1999). https://doi.org/10.1007/BF03354882

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