10.1021/ic200580z.s002 Dafa Chen Dafa Chen Annegret Ahrens-Botzong Annegret Ahrens-Botzong Volker Schünemann Volker Schünemann Rosario Scopelliti Rosario Scopelliti Xile Hu Xile Hu Synthesis and Characterization of a Series of Model Complexes of the Active Site of [Fe]-Hydrogenase (Hmd) American Chemical Society 2011 representative model complexes ligand CO IR Fe center 2011-06-06 00:00:00 Dataset https://acs.figshare.com/articles/dataset/Synthesis_and_Characterization_of_a_Series_of_Model_Complexes_of_the_Active_Site_of_Fe_Hydrogenase_Hmd_/2644747 A series of Fe complexes were synthesized and characterized as small molecule mimics for the active site of [Fe]-hydrogenase (Hmd). The collection includes both structurally new compounds and analogues of previously reported models. These complexes contain the essential ligands of the enzyme, namely, acyl, CO, pyridone, and sulfur ligands. They serve as IR and Mössbauer spectroscopic models for the Fe center in [Fe]-hydrogenase. The field-dependent Mössbauer study of representative model complexes shows that the sign and absolute value of the quadrupole splitting are sensitive to the change in the ligand environment of the Fe center.