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The mechanism for the carboxylation reaction of oxazole with CO 2 catalyzed by N-heterocyclic carbene gold(I) complexes has been investigated using density functional theory calculation done at the B3LYP/6-31G(d, p) (SDD for Au) level of theory. The solvent effect was taken into account by B3LYP/6-311++G(d, p) (SDD for Au) single-point calculation with a polarizable continuum model (PCM) in...
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