The boron trifluoride–water complex. A preliminary matrix-isolation infrared spectroscopic and ab initio theoretical study
- 1 January 1988
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Faraday Discussions of the Chemical Society
- Vol. 86, 55-64
- https://doi.org/10.1039/dc9888600055
Abstract
The infrared spectrum of boron trifluoride and water co-condensed in a nitrogen matrix at ca. 20 K has been recorded. A number of bands of a proposed 1:1 BF3 H2O electron donor–acceptor complex of Cs symmetry have been assigned. These assignments have been confirmed by a series of ab initio molecular-orbital calculations of the wavenumbers and intensities of the fundamental bands of the complex, using the GAUSSIAN-76 and GAUSSIAN-80 computer program packages and the 4-31G basis set. The spectra have been interpreted in terms of current theories of donor–acceptor complexes.Keywords
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