(509q) CO2 Functionalization Using Various Solvated Electron Precursors

Solvated electron precursors (SEP) are a class of molecules consisting of metal-ligand complexes with diffuse outer orbitals which surround the periphery of the complex. These are made by addition of small amounts of metal such as Li to NH₃ solutions resulting in the formation of Li(NH₃)₄ with one outer electron. The diffuse nature of the outer, superatomic, electron orbitals lends itself well to chemical reactivity while ligand customization suggests a high degree of tunability. Quantum chemical calculations are utilized to study two SEP catalyzed mechanisms: the functionalization of CO₂ by H₂ to form formic acid or methyldiol and CO2 by ethane to form lactone. Together, these offer significant insight into the development of SEP catalysis. Additional ligands are tested (H₂O, CH₃OH, CH2NH) to examine ligand effects on solvated electrons and reaction mechanism.