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The Reaction of BF3 with H2O Infrared Spectrum of BF2OH Trapped in Solid Neon

Published

Author(s)

Marilyn E. Jacox, Karl K. Irikura, Warren E. Thompson

Abstract

When a Ne:BF3 sample is passed through a long stainless steel deposition line before being frozen onto a cryogenic observation surface maintained at approximately 5 K, the infrared spectrum of the resulting deposit includes prominent absorptions assigned to BF2OH and weaker absorptions contributed by F311B-OH2. Pretreatment of the deposition line with isotopically substituted water leads to the appearance of absorptions of the 18O- and D-substituted products. The assignments are supported by the results of ab initio calculations at several different levels and by a least-squares force constant fit to the infrared absorptions of the isotopomers of BF2OH. The thermochemistry of the reactions of BF3 and H2O to form F3B-OH2 and to form BF2OH + HF has been calculated at the G2 level. Although the heats of reaction calculated for 298 K somewhat favor formation of the complex, when the entropy is also considered the two reactions become more competitive.
Citation
Journal of Chemical Physics
Volume
113
Issue
No. 14

Keywords

ab initio calculations, BF<sub>2</sub>OH, entropy, H<sub>2</sub>O-BF<sub>3</sub> complex, heats of reaction, infrared spectrum, neon matrix

Citation

Jacox, M. , Irikura, K. and Thompson, W. (2000), The Reaction of BF<sub>3</sub> with H<sub>2</sub>O Infrared Spectrum of BF<sub>2</sub>OH Trapped in Solid Neon, Journal of Chemical Physics (Accessed July 16, 2024)

Issues

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Created October 1, 2000, Updated February 17, 2017