We have been examining the structural properties of CH3CN-BCl3 using a variety of computational methods, together with low-temperature IR spectroscopy. For the equilibrium geometry, we obtained two distinctly different structures, one with a B-N distance near 1.6 �, and with R(B-N) between 2.7 and 3.2 �; the end result depends only on the starting B-N distance. Thus, we mapped the B-N distance potential using various DFT and post-HF methods with fairly large, triple-? basis sets. All potentials exhibit a global minimum near 1.6 �, with a secondary minimum located between 2.7 and 3.2 �. IR measurements are in progress, but computations indicate that the frequencies of each minimum energy structure are distinct, such that we will readily identify which strcture(s) are present in neon matrices and low-temperature CH3CN/BCl3 thin films.

Structural properties of the acetonitrile – boron trichloride complex via low temperature IR spectroscopy and computations

239th National Meeting (2010)

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