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A Computational Study of Carbene Ligand Stabilization of Biomimetic Models of the Rotated H red State of [FeFe]‐Hydrogenase
Author(s) -
Borthakur Bitupon,
Vargas Alfredo,
Phukan Ashwini K.
Publication year - 2019
Publication title -
european journal of inorganic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.667
H-Index - 136
eISSN - 1099-0682
pISSN - 1434-1948
DOI - 10.1002/ejic.201900237
Subject(s) - chemistry , carbene , chelation , denticity , hydrogenase , ligand (biochemistry) , alkyl , center (category theory) , oxidation state , orientation (vector space) , crystallography , stereochemistry , photochemistry , catalysis , inorganic chemistry , geometry , organic chemistry , crystal structure , biochemistry , receptor , mathematics
Stabilization of fully rotated conformation at one of the iron center has been achieved for the reduced Fe(I)Fe(I) state in chelated cyclic alkyl amino carbene (CAAC) substituted biomimetic hydrogenase model complex. This study indicates that the spatial orientation of the chelated NHCs at one of the iron center plays a major role in determining the geometry at the other iron center. We also made an attempt at explaining the electronic origin behind the favorability of rotated vs. unrotated structure in asymmetrically substituted chelated vs. monodentate NHC complexes.