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Inside Cover: Imidazole to NHC Rearrangements at Molybdenum Centers: An Experimental and Theoretical Study (Chem. Eur. J. 31/2011)
Author(s) -
Brill Marcel,
Díaz Jesús,
Huertos Miguel A.,
López Ramón,
Pérez Julio,
Riera Lucía
Publication year - 2011
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.201190156
Subject(s) - deprotonation , imidazole , molybdenum , ligand (biochemistry) , substituent , chemistry , metal , cover (algebra) , medicinal chemistry , stereochemistry , computational chemistry , crystallography , inorganic chemistry , organic chemistry , ion , biochemistry , receptor , mechanical engineering , engineering
Deprotonation of coordinated imidazoles a garden of forking paths. The deprotonation of the central CH group of an N‐alkylimidazole ligand leads either to CC coupling (with an adjacent ligand) or to imidazol‐2‐yl (through a switch from N‐ to C‐metal coordination) products, depending on the imidazole substituent, the ancillary ligands, and the metal. DFT computations at the B3LYP/6‐31G(d) (LANL2DZ for Mn, Re, and Mo) level of theory explain the different behavior observed, for more details see the Full Paper by J. Díaz, R. López, L. Riera et al. on page 8584ff.