DFT modeling of the first step of plastoquinol oxidation by the iron–sulfur protein of the cytochrome b6f complex

DFT analysis of several models for 2,3,5-trimethylbenzoquinol oxidation in the catalytic center of the cytochrome b₆ f complex, consisting of the [Fe₂S₂] cluster and its surroundings, has been performed. The comparison of optimized structures with different numbers (14–20) of fixed internal coordinates allowed us to find an optimal model close to the crystal structure.