Matrix Infrared Spectra and Density Functional Calculations of ScCO, ScCO-, and ScCO+

Laser-ablated Sc atoms and ions react with CO molecules to give primarily the ScCO, ScCO -, and ScCO + products, which have been isolated in solid argon and/or neon matrices. Based on isotopic substitution as well as density functional calculations, absorptions at 1834.2 cm -1 in argon and 1851.4 cm -1 in neon are assigned to C−O stretching vibrations of the ScCO molecule, 1923.5 cm -1 in argon and 1962.4 cm -1 in neon to the ScCO + cation, and 1732.0 cm -1 in neon to the ScCO - anion, respectively. Higher carbonyls Sc(CO) 2,3,4 and Sc(CO) + 2,3 are also produced on annealing. Similar argon matrix experiments with Y give YCO and YCO + .