Reactivity of Co+(3F,5F), Ni+(2D,4F), and Cu+(1S,3D): Reaction of Co+, Ni+, and Cu+ with Water

Abstract

In this paper we conclude the study of the reaction of water with the first row transition metal ions. We report the study of the reaction of water with the late (Co+, Ni+, and Cu+) first row transition metal cations in both high- and low-spin states. In agreement with experimental observations, no exothermic products are found and the oxides are predicted to be more reactive than the metal ions. Formation of endothermic products is examined. An in-depth analysis of the reaction paths possible for these reactions is given, including various minima and several important transition states. All results have been compared with existing experimental and theoretical data, and our earlier works covering the (Sc+-Fe+) + H2O reactions to observe existent trends for the first row transition metal ions.