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A combined computational chemistry/crystallographic database analysis of the bonding in late transition metal N-heterocyclic carbene complexes (NHCs) is reported. The metal–carbon bond in these complexes is approximately 4% shorter than a prototypical M–C single bond, e.g., as in a metal–alkyl complex. Two hypotheses are investigated for this bond shortening – multiple-bond character in the metal–carbon...
Various Au I , Au II , Au III , and Au I -dimer complexes were probed using density-functional theory (DFT), specifically the B3PW91 hybrid functional, and relativistic effective core potentials. The research aimed to investigate the photophysical properties of gold complexes, and inspect the factors that influence the geometry and bonding properties of gold compounds...
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