Possible catalytic activity of N,N-coordinated mono-cationic copper bound Pyrazol-1-yl(1H-pyrrol-2-yl)methanone complex: a computational study

Abstract

Organic ligand-based transition metal coordinated complexes have been of paramount importance. They have found a lot of utilities in catalysis, bond activation, dye-sensitized solar cells, etc. Focusing on the so-called noble metal or coinage metal and keeping in mind the inexpensive single metal atom based catalyst, copper bound complexes are considered for adsorption of gas molecules and bond activation therein. Here, we have studied the interaction between a [Cu–NN] complex (N,N-coordinated mono-cationic copper bound Pyrazol-1-yl(1H-pyrrol-2-yl)methanone) and different gas molecules as ligands, such as L = H2, N2, CO, H2O, C2H4 and C2H2, which are industrially and environmentally important. Our computational investigation infers that these ligands are effective in electronic interactions and optical properties of the complex. The stability, geometry and the bonding nature in L bound [Cu–NN] complexes are studied to check their viability at room temperature. The [Cu–NN] complex can bind small gas molecules as ligands, viz., H2, N2, CO, H2O, C2H4 and C2H2, in a thermodynamically favorable way and the complexation induces bond activation within the ligands in the bound state as compared to their free state. All the [L–Cu–NN] complexes along with the bare complex show broadband optical absorption in the ultraviolet–visible (UV–Vis) domains. Furthermore, selective ligand binding has modulated the Fermi energy level resulting in an enhanced chemical reactivity of the [Cu–NN] complex.