FORD. Can. J. Chem. 69, 632 (1991). The molecular structure, interaction energy, and infrared spectrum of the linearly hydrogen bonded 1: 1 molecular complex of water and ammonia have been predicted by means of a series of ab initio molecular orbital calculations, at the level of second order Moiler-Plesset perturbation theory, using the 6-31G** basis set. The calculated wavenumbers and intensities have been compared with those calculated earlier for the respective monomers, and the wavenumber shifts and intensity changes rationalized in terms of the hydrogen bond interaction responsible for the stability of the complex.The calculated hydrogen bond energy of the complex has been compared with those of the linear water and ammonia dimers, reported in a previous publication, and the relative strengths of interaction of the three aggregates have been rationalized on the basis of the electron donor/acceptor capacities of the respective monomer units.
The infrared spectrum of boron trifluoride and water co-condensed in a nitrogen matrix at ca. 2 0 K has been recorded. A number of bands of a proposed 1 : 1 B F 3 -. . H 2 0 electron donor-acceptor complex of C, 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.
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