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首页> 外文期刊>Crystal growth & design >Evidence of Low-Temperature Phase Transition in Tetracene-Tetracyanoquinodimethane Complex
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Evidence of Low-Temperature Phase Transition in Tetracene-Tetracyanoquinodimethane Complex

机译：四环喹啉二甲烷复合物中低温相转变的证据

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Multitemperature X-ray diffraction and vibrational spectroscopic studies of tetracene-tetracyanoquinodimethane (TCNQ) charge transfer cocrystals have revealed the existence of a reversible phase transition in the temperature interval 150-200 K. It was shown that a new monoclinic polymorph of the cocrystal exists above that temperature range, with a structure that is very similar to the one previously described in the literature as being triclinic. The crystal structures of the two polymorphs were also calculated with periodic density functional theory quantum chemical calculations, and their geometries were compared to the experimental ones. The degree of charge transfer in both polymorphs was characterized using alteration in the bond lengths of the TCNQ molecule and frequency shifts obtained from vibrational spectroscopy data.
机译：多态X射线衍射和振动光谱研究对四环四氰基二甲胺二甲甲烷（TCNQ）电荷转移COCrystals揭示了在温度间隔150-200k中的可逆相转变的存在。结果表明，上面存在新的钴晶型多晶型物 该温度范围，具有与先前在文献中描述的结构非常相似的结构。 两种多晶型物的晶体结构也用周期性密度泛函理论量子化学计算计算，并将其几何形状与实验性的。 两种多晶型物中的电荷转移程度使用TCNQ分子的键合长度的变化以及从振动光谱数据获得的频移。

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