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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >The π···π Stacking interactions between homogeneous dimers of C_6F_xI_((6- x)) (x = 0, 1, 2, 3, 4, and 5): A comparative study with the halogen bond
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The π···π Stacking interactions between homogeneous dimers of C_6F_xI_((6- x)) (x = 0, 1, 2, 3, 4, and 5): A comparative study with the halogen bond

机译：C_6F_xI _（（6- x））（x = 0、1、2、3、4和5）的均相二聚体之间的π··π堆积相互作用：卤素键的比较研究

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摘要

The π···π stacking interactions between homogeneous dimers of C_6F_xI_((6-x)) (x = 0, 1, 2, 3, 4, and 5) have been investigated in detail using the state-of-the-art quantum chemistry methods. Computations clearly show that the π·· ·π stacking interaction between the homogeneous dimer of C 6FxI(6-x) is of the dispersion type interaction. At the same time, it is interesting to find that, for the π···π stacking interactions between homogeneous dimers of C_6F_xI_((6-x)), the M05-2X/def2-TZVPP computations give almost the same results as the CCSD(T)/SDD* computations. In the crystal growth and design, the formation of the π···π stacking interactions between homogeneous dimers of C_6F_xI_((6-x)) is always accompanied by the formation of the halogen bonds. Hence, competition and cooperation of the π···π stacking interaction and the halogen bond have also been studied theoretically by using C6FxI (6-x) and pyridine as coformers. At the M05-2X/def2-TZVPP theory level, it is found that the π···π stacking interactions in C_6F_5I···C _6F_5I and C_6F_4I _2···C_6F_4I_2 are weaker than the corresponding halogen bonds in C_6F _5I···NC_5H_5 and C _6F_4I_2···NC _5H_5, and the π···π stacking interactions in C_6FI_5···C _6FI_5 and C_6I_6·· ·C_6I_6 are stronger than the corresponding halogen bonds in C_6FI_5···NC_5H _5 and C_6I_6···NC _5H_5, while the strengths of the π·· ·π stacking interactions in C_6F_3I _3···C_6F_3I_3 and C_6F_2I_4···C _6F_2I_4 are similar to the corresponding halogen bonds in C_6F_3I_3···NC _5H_5 and C_6F_2I _4···NC_5H_5. However, when the π···π stacking interaction and the halogen bond coexist, we find that the formation of the halogen bond will lead to the π···π stacking interaction much stronger, and vice versa.
机译：使用最新技术详细研究了C_6F_xI _（（6-x））（x = 0、1、2、3、4和5）的同构二聚体之间的π··π堆积相互作用量子化学方法。计算清楚地表明，C 6FxI（6-x）的均相二聚体之间的π··π堆积相互作用属于分散型相互作用。同时，有趣的是，对于C_6F_xI _（（6-x））的同构二聚体之间的π··π堆积相互作用，M05-2X / def2-TZVPP计算得出的结果几乎与CCSD（T）/ SDD *计算。在晶体生长和设计中，C_6F_xI _（（6-x））的均相二聚体之间的π··π堆积相互作用的形成总是伴随着卤素键的形成。因此，理论上还通过使用C6FxI（6-x）和吡啶作为共形成者来研究π··π堆积相互作用和卤素键的竞争与配合。在M05-2X / def2-TZVPP理论水平上，发现C_6F_5I···C _6F_5I和C_6F_4I _2···C_6F_4I_2中的π··π堆积相互作用弱于C_6F_5I··中的相应卤素键·NC_5H_5和C _6F_4I_2···NC _5H_5，以及C_6FI_5···C _6FI_5和C_6I_6···C_6I_6中的π··π堆积相互作用强于C_6FI_5···NC_5H_5中的相应卤素键。 ··NC _5H_5，而C_6F_3I _3···C_6F_3I_3和C_6F_2I_4···C _6F_2I_4中的π··π堆积相互作用的强度类似于C_6F·3I_3和·NC _5H__2中的卤素键·NC_5H_5。然而，当π··π堆积相互作用和卤素键共存时，我们发现卤素键的形成将导致π··π堆积相互作用更强，反之亦然。

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