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首页> 外文期刊>Acta Crystallographica, Section B. Structural science, crystal engineering and materials >Study of stacking interactions between two neutral tetrathiafulvalene molecules in Cambridge Structural Database crystal structures and by quantum chemical calculations
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Study of stacking interactions between two neutral tetrathiafulvalene molecules in Cambridge Structural Database crystal structures and by quantum chemical calculations

机译：剑桥结构数据库晶体结构中两种中性四血红素分子与量子化学计算的堆叠相互作用研究

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摘要

Tetrathiafulvalene (TTF) and its derivatives are very well known as electron donors with widespread use in the field of organic conductors and superconductors. Stacking interactions between two neutral TTF fragments were studied by analysing data from Cambridge Structural Database crystal structures and by quantum chemical calculations. Analysis of the contacts found in crystal structures shows high occurrence of parallel displaced orientations of TTF molecules. In the majority of the contacts, two TTF molecules are displaced along their longer C_2 axis. The most frequent geometry has the strongest TTF-TTF stacking interaction, with CCSD(T)/CBS energy of -9.96 kcal mol~(-1). All the other frequent geometries in crystal structures are similar to geometries of the minima on the calculated potential energy surface.
机译：TetrathiafulValene（TTF）及其衍生物是非常众所周知的电子供体，具有广泛应用于有机导体和超导体领域。 通过从剑桥结构数据库晶体结构和量子化学计算来研究两个中性TTF片段之间的堆叠相互作用。 晶体结构中发现的触点的分析显示出TTF分子的高次数平行移位取向。 在大多数触点中，两个TTF分子沿其较长的C_2轴移位。 最常见的几何形状具有最强的TTF-TTF堆叠相互作用，CCSD（T）/ CBS能量为-9.96千卡Mol〜（-1）。 晶体结构中的所有其他频繁几何形状类似于计算出的电位能量表面上的最小值的几何形状。

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