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首页> 外文期刊>Crystal growth & design >Dimorphs of (Ph_4P)_2[Cd_2(SPh)_6]: Crystal Packing Analyses and the Interplay of Intermolecular and Intramolecular Energies
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Dimorphs of (Ph_4P)_2[Cd_2(SPh)_6]: Crystal Packing Analyses and the Interplay of Intermolecular and Intramolecular Energies

机译：（Ph_4P）_2 [Cd_2（SPh）_6]的双晶型：晶体堆积分析以及分子间和分子内能量的相互作用

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摘要

The crystallization and structure of a triclinic dimorph (1T) of (Ph_4P)_2[(PhS)_2Cd(μ-SPh)_2Cd(SPh)_2] are reported and its crystallization conditions compared with those of the monoclinic dimorph 1M. The variations in molecular structure and crystal packing of both crystals are analyzed and compared, in the context of the issue of the relative influences and energies of intramolecular and intramolecular interactions. Both crystals contain parallel chains of Ph_4P~+ ions and stacks of [Cd_2(SPh)_6]~(2-) ions. In 1T the cation chain is the classic zigzag infinite chain of 6-fold phenyl embraces (ZZI6PE), while in 1M the cation chain contains alternating 6PE and P4PE (parallel 4-fold phenyl embrace) motifs, with a longer repeat distance. The chanting of [Cd)2(SPh)_6]~(2-) ions relative to their stack axis is correlated with the retreat length of the cation chain, and there are EF (edge-to-face) and OFF (offset-face-to-face) phenyl…phenyl interactions between Ph_4P~+ and [Cd_2(SPh)_6]~(2-). The confirmations of the SPh ligands differ in the two [Cd_2(SPh)_6]~(2-) ions, and in 1T there is a differentiation of bridging Cd-S distances that is not present in 1M. Density functional methods have been used to assess the energy surface associated with the variable geometry of the anion. The conclusion is that termolecular energies are large than the energies associated with the variation of molecular geometry for this complex.
机译：报告了（Ph_4P）_2 [（PhS）_2Cd（μ-SPh）_2Cd（SPh）_2]的三斜晶型（1T）的结晶和结构，并将其结晶条件与单斜晶型1M进行了比较。在分子内和分子间相互作用的相对影响和能量问题的背景下，分析和比较了两种晶体的分子结构和晶体堆积的变化。两种晶体均包含Ph_4P〜+离子的平行链和[Cd_2（SPh）_6]〜（2-）离子的堆叠。在1T中，阳离子链是经典的6折苯基环（ZZI6PE）之字形无限链，而在1M中，阳离子链包含交替的6PE和P4PE（平行的4倍苯基环）基序，重复距离更长。 [Cd）2（SPh）_6]〜（2-）离子相对于其堆叠轴的念诵与阳离子链的后退长度相关，并且有EF（边对面）和OFF（偏移- Ph_4P〜+与[Cd_2（SPh）_6]〜（2-）之间的苯基…苯基相互作用。 SPh配体的确认在两个[Cd_2（SPh）_6]〜（2-）离子中有所不同，并且在1T中存在桥接Cd-S距离的差异，该差异在1M中不存在。密度泛函方法已用于评估与阴离子的可变几何形状相关的能量表面。结论是，该复合物的分子能量大于与分子几何结构变化相关的能量。

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