Structures of intermediates produced in acid and base hydrolysis of complexes of cobalt(III); a molecular-orbital and molecular-mechanics study

Abstract

A molecular-orbital study is used to generate spin-paired square-pyramidal [Co(NH₃)₅]³⁺(mean Co–N 1.97 Å), as well as an S = 1 trigonal-bipyramidal intermediate (mean Co–N 2.05 Å), which are proposed intermediates in substitution reactions of cobalt(III) complexes, and a molecular-mechanics model of these five-coordinate species is used to explore steric aspects of the kinetics of substitution on complexes of cobalt(III).