Charge-Transfer Complexes of Linear Acenes with a New Acceptor Perfluoroanthraquinone. The Interplay of Charge-Transfer and F···F Interactions
Charge-Transfer Complexes of Linear Acenes with a New Acceptor Perfluoroanthraquinone. The Interplay of Charge-Transfer and F···F Interactions
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DOI：
10.1021/acs.cgd.9b00486
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发表时间：
2019-07
影响因子：
3.8
通讯作者：
O. Kataeva;K. Ivshin;K. Metlushka;S. Latypov;K. Nikitina;D. Zakharychev;A. Laskin;V. Alfonsov;O. Sinyashin;Eter Mgeladze;Anne Jäger;Y. Krupskaya;B. Büchner;M. Knupfer
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作者：
O. Kataeva;K. Ivshin;K. Metlushka;S. Latypov;K. Nikitina;D. Zakharychev;A. Laskin;V. Alfonsov;O. Sinyashin;Eter Mgeladze;Anne Jäger;Y. Krupskaya;B. Büchner;M. Knupfer
从甲苯溶液中缓慢蒸发生长了多环芳烃与新型受体分子(全氟蒽醌)的电荷转移双组分1：1晶体。在这两种晶体中，观察到了交替的给体和受体分子的π-π堆栈。X-射线单晶衍射法和差示扫描量热法表明，在四苯-全氟蒽醌络合物中，面对面堆积是主要的分子间相互作用，而在蒽-全氟蒽醌络合物中，观察到了类似能量的多重相互作用(堆积，F···H，O···H，F···F)，导致了多晶型修饰的形成。在含菲和含四苯的络合物中，电荷转移度分别为0.04和0.08e。
Two charge-transfer bicomponent 1:1 crystals of polycyclic aromatic hydrocarbons (anthracene and tetracene) with a new acceptor molecule (perfluoroanthraquinone) were grown by slow evaporation from solutions in toluene. In both crystals, π–π stacks of alternating donor and acceptor molecules are observed. In the tetracene–perfluoroanthraquinone complex, face-to-face stacking is the prevailing intermolecular interaction, while in the complex of anthracene–perfluoroanthraquinone multiple interactions (stacking, F···H, O···H, F···F) of similar energy are observed, as revealed by the Quantum Theory of Atoms in Molecules method, resulting in the formation of polymorphic modifications, as determined by X-ray single crystal diffraction and differential scanning calorimetry. The charge-transfer degree was estimated to be equal to 0.04 and 0.08 e in anthracene- and tetracene-containing complexes, respectively.