Dinitrogen Functionalization Using a Molybdenum Atom: Bridging the Gap Between Small and Coordination Complexes via Quantum Mechanical Methods

Chemistry devotes a significant amount of its research to understanding small molecule activation from an electronic structure perspective to help with the investigation of the reaction pathways of catalytically active substances that can promote biomimetic catalysis. A large portion of the energy used annually in our planet is used for the artificial nitrogen fixation (Haber-Bosch process), which renders dinitrogen activation a subject of study. Molybdenum, a fourth row transitional metal, has demonstrated its effectiveness as an essential component of the dinitrogen reduction catalytic process. To better understand the multiple dinitrogen molybdenum binding modes, the work described herein combines wave function mechanics in the form of multiconfigurational wave function methods with density functional theory. On such a system, the effects of various ligand strengths are examined. In closing, the use of quantum information science is investigated for the analysis of ground and excited states in order to address the shortcomings of current computational approaches.