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On the basis of the structure data of single-crystal diffraction, the packing geometries of TPA-CO at 0.0 GPa, 1.0 GPa and 2.0 GPa along the c axis were optimized by DFT calculations. The optimized structure at 0.0 GPa was in agreement with that of single crystals (see Table S1 and S2† . Notably, the dihedral angle (q1, q2) between the carbonyl group and the neighbouring benzene ring was smaller at 2.0 GPa than at 0 GPa, as shown in Table S2.† Clearly, pressurization reduced the void volumes and densified the molecular packing, which induced the structural planarization. Single crystals of TPA-CO were obtained by slow evaporation of n-hexane–CH2Cl2. As depicted in Fig. S8B and S9C,† the aromatic C–H···π and multiple C–H···O interactions made the adjacent twisted molecules connect together and form “molecular sheets”. Another C–H···O interaction with a distance of 2.8616 A ˚ was also observed between the neighbouring sheets (Fig. S8B†. Usually, for D–p–A dipolemolecules, the dipole interaction places the “A”group of one molecule above the “D” moiety of its neighbouring molecule, which contributes to the stability of the crystalline state.In this case, the A (D) moiety of one molecule was placed above the A (D) moiety of another adjacent molecule, as shown in Fig. 5. As a result, the D–p–A dipole–dipole interactions were mutually repulsive, which implied that these neighbouring molecules could not be clustered closely together even under external stimuli. |
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团子小姐: 金币+11, 翻译EPI+1, ★★★★★最佳答案, 谢谢 2014-10-16 11:51:27
团子小姐: 金币+11, 翻译EPI+1, ★★★★★最佳答案, 谢谢 2014-10-16 11:51:27
| 在单晶衍射结构数据的基础上，TPA-CO在GPa为0.0，1.0和2.0时沿c轴的包装几何形状用DFT计算进行了优化。在GPa为0.0时优化的结构与单晶是一致的（表S1和S2†）。值得注意的是，如表S2†所示，羰基和邻近苯环之间的二面角（Q1，Q2）在GPa为2.0时要小于在GPA为0时。显然，加压降低了空隙体积和致密化的分子堆积，从而诱发结构平坦化。用正己烷 - 二氯甲烷的缓慢蒸发得到TPA-CO的单晶。如图S8B和S9C†所示，芳香C-H...π和多个C-H... O间的相互作用使相邻扭曲的分子连接在一起，形成“分子层”，在邻近层之间也观察到另外一种C–H···O间相互作用，距离的2.8616Å˚（图S8B†）。通常就供体-P-受体偶极分子而言，偶极间的相互作用以“受体”组中的一个分子在其临近分子的“供体”基团上方，这有利于结晶状态时的稳定性。在此情况下，一个分子中的受体（供体）基团被置于另一相邻分子中的受体（供体）基团，如图 5所示。结果是，对供体-P-受体之偶极 - 偶极间的相互作用是相互排斥的，这意味着这些相邻分子即使在外部刺激下也不能紧密地聚集在一起。 |
2楼2014-10-16 02:51:39
