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Calculated trends of oh infrared stretching vibrations with composition and structure in aluminosilicate molecules

✍ Scribed by J. D. Kubicki; Dan Sykes; George R. Rossman

Publisher
Springer-Verlag
Year
1993
Tongue
English
Weight
773 KB
Volume
20
Category
Article
ISSN
0342-1791

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✦ Synopsis

Ab initio, molecular orbital calculations have been performed on a variety of hypothetical aluminosilicate molecules to investigate relationships among composition, structure, and infrared spectra of OH. Vibrational analyses of the full-optimized molecular geometries at the 3-21G** level were performed with Gaussian 92 to determine theoretical infrared spectra. Theoretical infrared OH frequencies, ~(OH), shift 10 to 100 cm -1 with ionic substitutions. The inverse correlation of theoretical infrared OH intensities with OH stretching frequencies in these aluminosilicate molecules is similar to that observed for aluminosilicate glasses (Paterson 1982). O-H bond lengths, H-bond distances, and Hbond angles correlate with frequency. The dominant factor affecting v(OH) is the H-bond distance, if this distance is less than 2 ~. Beyond H-bond distances of 2 ~, structural and compositional effects exert competitive influences on v(OH).

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## Abstract Although the two hydroxyl groups in 1,2‐diols interact as evidenced by NMR and IR spectroscopic shifts, electron density topological analysis has shown a bond critical point (BCP) and atomic bond path to be absent (Klein, R. A.; J Comp Chem 2002, 23, 585–599; J Am Chem Soc 2002, 124, 13