Abstract
A comparative study of aromatic hydrogenation of mono, different regioisomers of diphosphabenzene and triphosphabenzene has been carried out using density functional theory. The mechanistic detail along with the free energy calculations using density functional theory reveals that triphosphabenzene is the best candidate for activation of dihydrogen. Both mono and diphosphabenzenes are poor performers of the task. Calculations also reveal that electron-withdrawing substituents may improve their performance by lowering the activation barriers.
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