Theoretical Examination on Reaction Mechanisms of Hydrated Cobalt(I) with Nitrous Oxide in the Gas Phase

Hydrated monovalent transition metals show an array of possible reactions with certain reactant gasses such as O2, N2, and N2O; varying the transition metal will vastly affect the reaction kinetics due to very large size dependences being apparent as well as the electronic configurations. Additionally, the increasing accuracy of computational resources can allow for new research to take place and build upon known discoveries. Recently, a gas-phase study using FTICR mass spectrometry suggested that only monovalent cobalt actively reacts with Nitrous Oxide; two possible products, the oxide and the hydroxide, have been observed but the reaction mechanism pathway is unclear.1 By use of density function theory, the optimal hydrated structures are predicted to show that a maximum coordination of four is found for the solvated monovalent cobalt complex, which matched known data.2 Introduction of N2O will then lead to the finding of the mechanism pathway, which initial results suggest through an oxygen coordinated complex with competing coordination numbers and a multitude of pathways.