Trapping of CO2 by Cr–Cr quintuple bonds. A theoretical approach

Abstract

The reaction of CO2 with quintuple Cr–Cr bond organometallic compounds is investigated using Density Functional Theory calculations. In these organometallic compounds, the electronic density is localized at the multiple Cr–Cr bonds. As expected, there is an electron transfer from this multiple bond to the Lowest Unoccupied Molecular Orbital (LUMO) of CO2, yielding a reaction with the carbon atom of the CO2 molecule. A posterior reaction of NH2− with the captured CO2 is also investigated and it is possible to see that CO2 interacts with the amine anion generating carbamate ion, which is one of the main products of the natural photosynthesis process. The whole reaction is considered a homogenous catalysis procedure since this ion is released allowing the complex to return to its initial geometry.