The Reaction of BF3 with H2O Infrared Spectrum of BF2OH Trapped in Solid Neon
Marilyn E. Jacox, Karl K. Irikura, Warren E. Thompson
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.
Journal of Chemical Physics
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
, Irikura, K.
and Thompson, W.
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 December 9, 2023)