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首页> 外文期刊>Crystal growth & design >Using spiropyran fragment superposition to assign the EPR spectrum of localized triplet excitation on a distorted aromatic nitro group
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Using spiropyran fragment superposition to assign the EPR spectrum of localized triplet excitation on a distorted aromatic nitro group

机译：使用螺吡喃片段叠加在扭曲的芳族硝基上分配局部三重态激发的EPR谱

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摘要

On the supposition that the zero-field splitting tensors of analogous triplet states in different crystal packings should be similarly oriented with respect to the group of atoms on which the spin is localized, one can identify the excited group in a series of complex molecules by a combination of X-ray and EPR measurements. This technique of fragment superposition was used to select the correct set of tensor assignments among 512 possibilities for the short-lived triplet states of nitrated benzoindolinospiropyrans. It shows conclusively that the spin-polarized triplet state is localized on the nitro group and that the nitro group loses local C-2v symmetry on excitation. This use of eigenvector orientation constitutes a new method for identifying an excited state of a simple chromophore with puzzling spectroscopy.
机译：假设不同晶体堆积中类似三重态的零场分裂张量应相对于自旋所处的原子组具有相似的取向，则可以通过以下方法识别一系列复杂分子中的激发基团： X射线和EPR测量的结合。该片段叠加技术用于在512种可能性中为硝化的苯并吲哚基螺吡喃的短寿命三重态选择正确的张量分配。结论性地表明，自旋极化的三重态位于硝基上，并且硝基在激发时失去局部的C-2v对称性。特征向量方向的这种使用构成了一种新的方法，用于通过令人费解的光谱识别简单发色团的激发态。

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