Conversion of carbon dioxide to a novel molecule NCNBO- mediated by NbBN2- anions at room temperature.

The activation of carbon dioxide (CO2) mediated by NbBN2- cluster anions under the conditions of thermal collision has been investigated by time-of-flight mass spectrometry combined with density functional theory calculations. Two CO double bonds in the CO2 molecule are completely broken and two C-N bonds are further generated to form the novel molecule NCNBO-. To the best of our knowledge, this new molecule is synthesized and reported for the first time. In addition, one oxygen atom transfer channel produces another product, NbBN2O-. Both of the Nb and B atoms in NbBN2- donate electrons to reduce CO2, and the carbon atom originating from CO2 serves as an electron reservoir. The reaction of NbB- with N2 was also investigated theoretically, and the formation of NbBN2- from this reaction is thermodynamically and kinetically quite favorable, indicating that NCNBO- might be produced from the coupling of N2 and CO2 mediated by NbB- anions.