Effect of Lewis acid on the structure of a diiron dithiolate complex based on the active site of [FeFe]-hydrogenase assessed by density functional theory†
Abstract
The effect of Lewis acid on the structure and H2 productivity of a diiron dithiolate complex was investigated by using density functional theory (DFT) calculations. When a model molecule of [(CH3SH)(CO)2Fep(μ-SCH2NHCH2S)Fed(CO)3] was geometrically optimized, two isomers were found: one is the unrotated structure (1) with no