https://www.selleckchem.com/products/k03861.html
Multireference electronic structure calculations consistent with known experimental data have elucidated a novel mechanism for photo-triggered Ni(II)-C homolytic bond dissociation in Ni 2,2'-bipyridine (bpy) photoredox catalysts. Previously, a thermally assisted dissociation from the lowest energy triplet ligand field excited state was proposed and supported by density functional theory (DFT) calculations that reveal a barrier of ∼30 kcal mol-1. In contrast, multireference ab initio calculations suggest that this process is disfavored, w
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