Molecular orbital study of the selective hydrogenation of acetylene in aqueous metalcatalyzed tetrahydroborate systems

A computer program for geometry optimization based on a multivariate regression method is discussed. The configuration of the adsorbed species of acetylene on copper, silver and gold catalysts were obtained at the usual CNDO level. The adsorbed species of acetylene on copper and gold catalysts are M(ν² - C₂H₂) complexes, whereas that on silver is of vinyl form. The electronic-charge distribution, energy partitions and total Mulliken overlap population suggested that acetylene is effectively activated in these systems.