Abstract

Data on the structure and properties of charge transfer complexes of nitro derivatives of 9,10-phenanthrenequinone (acceptor) with phenanthrene (donor) were obtained by quantum chemical calculations. The energies of complex formation, the average distances between donor and acceptor planes, and the total charge transfer amounts were calculated. 1,3,6-Trinitro-9,10-phenanthrenequinone was shown to be the strongest acceptor in the studied series. The crystal and molecular structure of the 1 : 1 complex of 2,4,7-trinitro-9,10-phenanthrenequinone with phenanthrene [C₁₄H₅N₃O₈·C₁₄H₁₀] was determined by X-ray structural analysis.

中文翻译：

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9,10-菲醌硝基衍生物与菲的电荷转移配合物结构的量子化学模拟。2,4,7-三硝基-9,10-菲醌与菲的1：1配合物的晶体和分子结构

摘要

通过量子化学计算获得了9,10-菲醌（受体）与菲（给体）的硝基衍生物的电荷转移配合物的结构和性能数据。计算了复合物形成的能量，供体和受体平面之间的平均距离以及总的电荷转移量。1,3,6-三硝基-9,10-菲醌是研究系列中最强的受体。通过X射线结构分析来确定2,4,7-三硝基-9,10-菲醌与菲[C ₁₄ H ₅ N ₃ O ₈ ·C ₁₄ H ₁₀ ]的1：1络合物的晶体和分子结构。。