A new efficient metal‐based frustrated Lewis pair constructed by (P^tBu₃)₂Pt and B(C₆F₅)₃ was designed through density functional theory calculations for the catalytic dehydrogenation of ammonia borane (AB). The reaction was composed by the successive dehydrogenation of AB and H₂ liberation, which occurs through the cooperative functions of the Pt(0) center and the B(C₆F₅)₃ moiety. Two equivalents of H₂ were predicted to be liberated from each AB molecule. The generation of the second H2 is the rate‐determining step, with a Gibbs energy barrier and reaction energy of 27.4 and 12.8 kcal/mol, respectively.

中文翻译：

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Pt（0）/硼烷失衡的路易斯对介导的氨硼烷的催化脱氢：理论设计

通过密度泛函理论计算，设计了一种新的由（P ^t Bu ₃）₂ Pt和B（C ₆ F ₅）₃构成的新型金属基路易斯化对，用于氨硼烷（AB）的催化脱氢。该反应由AB的连续脱氢和H _2的释放组成，这是通过Pt（0）中心和B（C ₆ F ₅）₃部分的协同功能发生的。H _2的两个当量预计会从每个AB分子中释放出来。第二个H2的生成是速率确定步骤，吉布斯能垒和反应能分别为27.4和12.8 kcal / mol。