Computational Design of Gallium Imides for Methane Activation

Chem. Commun., 2025, Accepted Manuscript DOI: 10.1039/D5CC02152A, Communication Sylvester Zhang, Ruofei Cheng, Peter H McBreen, Chao-Jun Li, Rustam Z Khaliullin Methane contains strong, non-polar C-H bonds that are challenging to activate under homogeneous conditions. In this work, computational modeling is used to modify NacNac gallium imide, which has recently been...