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 CO₂molecule 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 CO₂serves as an electron reservoir. The reaction of NbB⁻with N₂was 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 N₂and CO₂mediated by NbB⁻anions.