Abstract
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.
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