Vibrational frequencies for a selected set of transition metal carbonyl complexes are computed with various forms of density functional theory (B3LYP, BP86, M06, M06-L), employing several different basis sets. The computed frequencies for the carbonyl stretches are compared to the experimental values obtained from gas phase infrared spectra of isolated neutrals and ions. Recommended carbonyl-stretch scaling factors which are developed vary significantly for different functionals, but there is little variation with basis set. Scaled frequencies compared to experimental spectra for cobalt and tantalum carbonyl cations reveal additional variations in multiplet patterns and relative band intensities for different functionals.
Two simple yttrium salts, YCl3THF3.5 and YCl3·6H2O, are highly active and controlled catalysts for the perfectly alternating ring-opening copolymerization of epoxides and cyclic anhydrides.
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