The End of a 30-Year-Old Controversy? A Computational Study of the B−N Stretching Frequency of BH3−NH3 in the Solid State

摘要: The molecular geometry and vibrational frequencies of borane ammoniate, BH3−NH3, are studied by ab initio calculations in the solid state. B−N bond distance shortens ∼0.08 A, corresponding stretching frequency increases 200 cm-1, compared to same characteristics molecule gas phase. A reassignment experimental argon-matrix spectrum an earlier work [Smith, J.; Seshadri, K. S.; White, D. J. Mol. Spectr. 1973, 45, 327−337], on basis these calculations, unifies all data available for this molecule. shortening is analyzed terms atoms-in-molecules theory.