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團(tuán)子小姐新蟲(chóng) (初入文壇)
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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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團(tuán)子小姐: 金幣+11, 翻譯EPI+1, ★★★★★最佳答案, 謝謝 2014-10-16 11:51:27
團(tuán)子小姐: 金幣+11, 翻譯EPI+1, ★★★★★最佳答案, 謝謝 2014-10-16 11:51:27
| 在單晶衍射結(jié)構(gòu)數(shù)據(jù)的基礎(chǔ)上，TPA-CO在GPa為0.0，1.0和2.0時(shí)沿c軸的包裝幾何形狀用DFT計(jì)算進(jìn)行了優(yōu)化。在GPa為0.0時(shí)優(yōu)化的結(jié)構(gòu)與單晶是一致的（表S1和S2†）。值得注意的是，如表S2†所示，羰基和鄰近苯環(huán)之間的二面角（Q1，Q2）在GPa為2.0時(shí)要小于在GPA為0時(shí)。顯然，加壓降低了空隙體積和致密化的分子堆積，從而誘發(fā)結(jié)構(gòu)平坦化。用正己烷 - 二氯甲烷的緩慢蒸發(fā)得到TPA-CO的單晶。如圖S8B和S9C†所示，芳香C-H...π和多個(gè)C-H... O間的相互作用使相鄰扭曲的分子連接在一起，形成“分子層”，在鄰近層之間也觀(guān)察到另外一種C–H···O間相互作用，距離的2.8616Å˚（圖S8B†）。通常就供體-P-受體偶極分子而言，偶極間的相互作用以“受體”組中的一個(gè)分子在其臨近分子的“供體”基團(tuán)上方，這有利于結(jié)晶狀態(tài)時(shí)的穩(wěn)定性。在此情況下，一個(gè)分子中的受體（供體）基團(tuán)被置于另一相鄰分子中的受體（供體）基團(tuán)，如圖 5所示。結(jié)果是，對(duì)供體-P-受體之偶極 - 偶極間的相互作用是相互排斥的，這意味著這些相鄰分子即使在外部刺激下也不能緊密地聚集在一起。 |
2樓2014-10-16 02:51:39
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