期刊
JOURNAL OF CHEMICAL PHYSICS
卷 113, 期 14, 页码 5705-5715出版社
AMER INST PHYSICS
DOI: 10.1063/1.1290287
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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 F-3 B-11-OH2. Pretreatment of the deposition line with isotopically substituted water leads to the appearance of absorptions of the O-18- 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. (C) 2000 American Institute of Physics. [S0021-9606(00)00538-9].
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