Abstract
A theoretical investigation of HCNBF 3 and HCNBCl 3 was undertaken with the aim of understanding the coordination effect of nitriles as the ligand in the CN bond stretching fundamental vibrations. The evaluated CN bond potential parameters given by the MNDO method suggest that the quadratic and cubic force constants are responsible for the characteristic high wavenumber shift of the CN stretching fundamentals and the apparent increase in the harmonic CN stretching force constant derived from the normal coordinate calculations.
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