Fixation of nitrous oxide (N2O) by 1, 4, 2, 5‐diazadiborinine: A DFT study

The role of nitrous oxide (N₂O) in stratospheric ozone depletion and as a greenhouse gas has inspired the scientific community across the globe in understanding the capture, activation, and decomposition of it. Very recently people have started fixing N₂O using frustrated Lewis pairs. In this study, we have tried to analyze the fixation of N₂O by 1,4,2,5‐diazadiborinine by applying various computational tools and techniques associated with density functional theory. 1,4,2,5‐Diazadiborinine is taken as the fixing agent because of the ambiphilic nature of the two boron centers within it as reported by Wang et al. There are three possible ways of binding of N₂O within it as observed in this study. A free energy surface is also generated for the three possible paths representing their thermochemical as well as kinetic stability. The fixation of N₂O may become possible using this species as demonstrated by the current results. The nature of bonding between them is also explored through NBO, EDA, and electron density analyses.