Ronald Daisuke Adukure

Conflict of Interests The authors declare no conflict of interest. Supporting Information Filename Description cctc70234-sup-0001-SuppMat.pdf2.1 MB Supporting Information cctc70234-sup-0002-cif.zip374.3 KB Supporting Information References 1, , , Chem. Soc. Rev. 2012, 41, 4631–4642. 2, J. Med. Chem. 2016, 59, 8712–8756. 3, , , J. Med. Chem. 2014, 57, 5845–5859. 4, , Acc. Chem. Res. 2020, 53, 2003–2019. 5, , , , Adv. Synth. Catal. 2019, 361, 919–944. 6, , , , Angew. Chem., Int. Ed. 2021, 133, 6940–6954.

A Comprehensive Mechanistic Investigation of Sustainable Carbene N-H Insertion Catalyzed by Engineered His-Ligated Heme Proteins Engineered heme proteins posses excellent biocatalytic carbene N-H insertion results for sustainable synthesis and most of them have His as the Fe axial ligand. However, limited information of the basic reaction mechanisms is available and ground states of heme carbenes involved in the prior computational mechanistic studies are under debates.