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An-O → An-N substitutions marginally improve the barriers by 1-4 kcal/mol and more substantially improve the reaction energies by 9-15 kcal/mol. For H2 capture and hydride transfer, the reaction energies for the U and Np species are similar. For both actinides, like-for-like An-O → An-N substitutions lead to improved reaction energies. Interestingly, in a recent report, it seemingly appears that U-O (siloxide) → U-N (silylamide) leads to complete shutdown of reactivity for H2 capture and hydride transfer. This observation is reproduced an
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