Département de chimie moléculaire

Mol. electronic-structure theory was used to investigate the structures and relative energies of 3 isomers of the Al-C2H2 mol. The vinylidene isomer lies lowest in energy, being bound by ∼20 kcal/mol relative to infinitely sepd. Al + C2H2. The 2 conformations of the vinyl-like radical, with the Al atom $\sigma$-bonded to 1 of the C atoms, are bound by ∼8 kcal. Finally, the traditional $π$-bonded structure is only weakly bound. [on SciFinder(R)]