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 spectroscop y has been used to identify a number of organoberyllium products, viz. CH3BeH, CH3BeCH3, CH3Be, H2CBeH, and HCBeH. Assignments of the infrar ed absorption bands are made on the basis of H-2 and C-13 substitution and by comparison with frequencies supplied by DFT calculations. In t he reaction of magnesium or calcium atoms with methane, the only inser tion product that could be identified was the monomethyl metal hydride , CH3MH (M = Mg or Ca).