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A new class of indole‐based allylic donors have been designed and developed for palladium‐catalyzed decarboxylative allylations. In addition, the first application of these indole‐based allylic donors in palladium‐catalyzed decarboxylative [3+2] cycloaddition and allylic amination has been achieved by reacting with isocyanates and sulfonyl amines, respectively. This approach represents the first design...
QM combined with ABEEMσπ (atom‐bond electronegativity equalization method) fluctuating charge polarizable force field [QM/MM(ABEEM)] has been employed to investigate the hydrolysis mechanism of ruthenium(III) complex NAMI‐A. Eleven possible hydrolysis paths of NAMI‐A and its hydrolysates have been unveiled. Structures obtained by QM/MM (ABEEM) method were used to calculate the activation free energy...
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