On the formation of the formate anion: Insights from population analyses

The pathway for the formation of the formate anion HCO 2 - from CO and OH− via an HOCO− intermediate is investigated by means of state-of-the-art density functional theory calculations. Computations with coupled-cluster singles-and-doubles with perturbative corrected triples and the inclusion of the explicitly correlated F12 methodology have been applied for highly accurate reference data at the stationary points. l electronic population analyses on the molecular wave function have been carried out along the reaction path to gain an understanding comprehensible in chemical terminology. It is found that atomic charges and shared electron from the population analysis based on occupation numbers (PABOONs) is suited to give a consistent picture of the bond forming process.