A Matrix-Isolation and Density Functional Theory Study of the Reactions of Laser-Ablated Beryllium, Magnesium, and Calcium Atoms with Methane

Beryllium atoms produced by laser ablation have been co-condensed with methane/argon mixtures onto a substrate at 10 K. Infrared spectroscopy has been used to identify a number of organoberyllium products, viz. CH 3 BeH, CH 3 BeCH 3, CH 3 Be, H 2 CBeH, and HCBeH. Assignments of the infrared absorption bands are made on the basis of 2 H and 13 C substitution and by comparison with frequencies supplied by DFT calculations. In the reaction of magnesium or calcium atoms with methane, the only insertion product that could be identified was the monomethyl metal hydride, CH 3 MH (M = Mg or Ca).