Síntesi catalítica de fenols mitjançant òxid nitrós : estudi computacional mitjançant càlculs de DFT

Abstract

N2O is one of the main gases contributing to global warming. By synthesizing phenols using this nitrous oxide and an organometallic complex catalyst with nickel as the catalytic metal, the use of reagents that benefit the environment is achieved. This process is studied through calculations in density functional theory using the Gaussian16 program, in order to investigate the properties of the molecules and their interactions. To do this, a structure is composed of a tridentate ligand with a central Ni metal atom, which catalyzes the reaction. Additionally, nitrous oxide is added as an oxidant, providing the corresponding oxygen for the phenol obtained as the final product. During the study, the possible mechanisms for this synthesis to occur are evaluated