Predicted M(H2)12n+ (M = Ac, Th, Pa, U, La and n = 3, 4) complexes with twenty-four hydrogen atoms bound to the metal ion.

Abstract

Herein, we have shown that La(iii), Ac(iii), Th(iii), Th(iv), Pa(iv) and U(iv) can directly bind with a maximum of 24 hydrogen atoms in M(H2)12 in the first sphere of coordination, which would be a new record in any metal-hydrogen complex investigated at the molecular level, where all the hydrogen atoms are directly connected to the central metal ion through M-η2(H2) bonds. Moreover, Ac(H2)n3+ (n = 9-12) systems satisfy the 18-electron rule.