在螺旋分子系统中调节和预测多面体晶体形态
Ling-Zhi Jin1,2, Yan-Wei Tang1, Yu-Cong Wang1
1Centre for Molecular Systems and Organic Devices (CMSOD) & State Key Laboratory of Organic Electronics and Information Displays & Institute of Adv. Mater (IAM) & Jiangsu National Synergetic Innovation Center for Adv. Mater (SICAM), Nanjing University of Posts & Telecommunications (NUPT), 9 Wenyuan Road, Nanjing, 210023, P. R. China.
Chemistry, an Asian journal
|June 28, 2023
概括
预测有机晶体形态现在是可行的使用周期键链 (PBC) 理论. 这种方法分析分子相互作用以预测晶体形状,进步对螺旋分子结晶的理解.
科学领域:
- 材料科学 材料科学 材料科学
- 晶体学 晶体学是指结晶学.
- 有机化学 有机化学
背景情况:
- 有机硬质分子表现出多重的多面体晶体形态.
- 分子结构,超分子相互作用,聚合和晶体形态之间的精确关系仍然难以捉摸.
研究的目的:
- 用周期键链 (PBC) 理论证明使用预测晶体形态的可行性.
- 阐明分子结构和分子间相互作用对螺旋分子中的晶体习惯的影响.
主要方法:
- 利用周期键链 (PBC) 理论与相互作用能量 (IE) 计算相结合.
- 分析了两个模型螺旋分子:螺旋[-9,9'-丁] (SFX) 和螺旋[cyclopenta[1,2-b:5,4-b']二甲-5,9'-丁] (SDAFX).
- 在超分子水平上量化了PBC载体.
主要成果:
- 范德瓦尔斯力主导的SFX表现出单一的PBC方向,从而产生不规则的1D棒状晶体.
- 具有额外N异质原子的SDAFX,由于结合和其他相互作用,显示了面向3D的PBC,导致了八面体晶体结构.
- 这项研究成功地基于分子和超分子性质预测了水晶形态.
结论:
- 由相互作用能量分析增强的周期键链 (PBC) 理论,为预测有机晶体形态提供了一个强大的方法.
- 异原子的存在和由此产生的分子间相互作用显著影响PBCs的维度和最终的晶体习惯.
- 在有机分子系统中开发了PBC矢量分析的定量方法,推进了结晶研究.
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