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Mary Grace I. Galinato, C. Matthew Whaley, Dean Roberts, Peng Wang and Nicolai Lehnert Favorable Protonation of the (μ-edt)[Fe2(PMe3)4(CO)2(H-terminal)]+ Hydrogenase Model Complex Over Its Bridging μ-H Counterpart: A Spectroscopic and DFT Study European Journal of Inorganic Chemistry 2011

Article first published online: 20 JAN 2011 | DOI: 10.1002/ejic.201001037

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A theoretical and spectroscopic study of the preferential protonation of the catalytically active terminal hydride (H-term) isomer of the hydrogenase model complex (μ-edt)[Fe2(PMe3)4(CO)2(H)]+ is presented. Relative to the bridging hydride isomer, H-term has a lower activation energy barrier for protonation, due to a key MO that shows a relatively strong hydride (1s) contribution.

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