The boron trifluoride–water complex. A preliminary matrix-isolation infrared spectroscopic and ab initio theoretical study

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 C_s 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.