Calculation of the electronic structures and the gas-phase heats of formation of BH3,NH3 and BH3,CO

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Abstract
The electronic structures and energies of the two complexes BH3,NH3 and BH3,CO and their donor and acceptor components have been investigated by using basis sets of Gaussian-type atomic orbitals. The calculated heats of formation in the gas-phase of the two complexes are in satisfactory agreement with experimental data. The equilibrium B–N bond length in BH3.NH3 is 1·665 Å and the energy barrier to rotation of the groups around it is 2·47 kcal. mole–1. In this complex the BH3 and NH3 moieties are staggered with respect to each other. The σ-reorganisation energy of BH3 is calculated to be 14·5 kcal. mole–1.