We report here the spontaneous symmetry breaking mechanism within the special tri-μ-oxido-[bis(porphyrinato)niobium(V)] (Nb₂O₃Por₂) coordination skeleton. The driving force of the skeletal side-inclination is unveiled on the basis of DFT calculation results. In addition, a computational investigation for the purpose of predicting the reaction activity has also been carried out, revealing that its electrophilic reaction activity is directly related to the spontaneous symmetry breaking. Furthermore, the spontaneous symmetry breaking also destroys the electronic structural symmetry, rendering Nb₂O₃Por₂ skeleton a novel bidirectional current ON-OFF switch controlled by the lights with different wavelengths.

我们在这里报告了特殊的三μ-氧化-[双（卟啉酮）铌（V）]（Nb ₂ O ₃ Por ₂）配位骨架中的自发对称性断裂机理。根据DFT计算结果揭示了骨骼侧倾的驱动力。另外，还进行了用于预测反应活性的计算研究，表明其亲电反应活性与自发对称性破坏直接相关。此外，自发对称性破坏还会破坏电子结构对称性，从而导致Nb ₂ O ₃ Por ₂ 骨架是一种新颖的双向电流开-关开关，由不同波长的灯控制。