We computationally proved that the planar aromatic hexagonal isomer N₃P₃ with the alteration of N and P is the second most stable structure for the N₃P₃ stoichiometry. We found that the aromatic isomer has high barriers for transition into the global minimum structure or into the three isolated NP molecules, making this structure kinetically stable. We showed that the sandwich N₃P₃CrN₃P₃ molecule corresponds to a minimum on the potential energy surface; thus, the aromatic N₃P₃ molecule has a potential to be a new ligand in chemistry.

中文翻译：

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难以捉摸的N ₃ P ₃分子的计算评估

我们通过计算证明，随着N和P的变化，平面芳族六方异构体N ₃ P ₃是N ₃ P ₃化学计量的第二最稳定的结构。我们发现，芳香族异构体具有过渡到整体最小结构或三个分离的NP分子的高屏障，从而使该结构在动力学上稳定。我们表明，三明治型N ₃ P ₃ CrN ₃ P ₃分子对应于势能表面上的最小值。因此，芳族N ₃ P ₃分子有可能成为化学中的新配体。