BONDING OF INTACT MOLECULAR-HYDROGEN TO CR+ AND CRH+

We argue that the electrostatically bound complexes of H2 with Cr+ and CrH+ in which the H2 molecules are intact are the lowest energy structures on the CrHn+ (n = 2, 3, 4, and 5) potential surfaces. Similar results are expected for other first-row transition-element cations. It is suggested that, in more complex systems, substituents on the transition metal will result in the metal being cationic and thus opening the electrostatic channel as a viable bonding mode. © 1990 American Chemical Society.