UNSPECIFIED. (1991) A MOLECULAR MECHANICS STUDY OF DIOXYGEN BINDING BY LACUNAR COBALT DIOXYGEN CARRIERS. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 113 (20). pp. 7603-7608. ISSN 0002-7863

Abstract

The dioxygen affinities of the lacunar cyclidene complexes of cobalt(II) are uniquely controlled by variations in the size, shape, and flexibility of cavities within which the O2 binds to the cobalt. A molecular mechanics model reproduces the geometries of both single-conformation hosts and dual-conformation hosts and their dioxygen binding with good fidelity. The noncomplementary basis for the control of the O2 affinities by the single-conformation hosts is explained. It is shown that the role of the dual conformations for the other species involves switching from a noncomplementary structure to a complementary one with the result that the maximum strength of binding is achieved. The latter behavior is predicted for a number of complexes of this class.

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