分子间素的比较...有机和有机金属晶体中的素距离
1Chemistry Department, Moscow M. V. Lomonosov State University, 119991 Moscow, Russia.
International journal of molecular sciences
|August 12, 2023
概括
这项研究提出了素的新范德瓦尔斯半径,为有机和有机金属晶体中素聚合的统计评估提供了改进. 它还引入了一个系数来分析晶体中的金属素键聚合.
科学领域:
- 固态化学 固态化学
- 晶体学 晶体学是指结晶学.
- 超分子化学 超分子化学
背景情况:
- 素结合在晶体工程和分子相互作用中起着至关重要的作用.
- 准确的范德瓦尔斯半径对于预测和理解分子间距离至关重要.
- 现有的范德瓦尔斯半径可能无法完全捕捉不同晶体类型中素聚合的细微差别.
研究的目的:
- 在有机和有机金属晶体中统计分析素-素分子间距离.
- 提出一种基于聚合素距离估计范德瓦尔斯半径的新方法.
- 引入一种新的系数来评估金属化合物的聚.
主要方法:
- 对C-Hal...Hal-C和M-Hal...Hal-M距离在同分子晶体中的统计分析.
- 开发一种使用距离子集和聚合值 (R_agg) 的新范德瓦尔斯半径估计方法.
- 为M-Hal债券引入和应用哈尔聚合系数.
主要成果:
- 推的万能范德瓦尔斯半径值:R_F = 1.57,R_Cl = 1.90,R_Br = 1.99,R_I = 2.15 Å,大于通常使用的值.
- 对于有机金属化合物,观察到略低的R_I值,可能是由于样本尺寸较小.
- 哈尔聚合系数表明,含有的晶体中存在Hg-Hal...Hal-Hg聚合的可能性很高.
结论:
- 拟议的范德瓦尔斯半径为理解素聚合提供了更准确的统计基础.
- 哈尔聚合系数提供了一个有价值的工具,用于预测金属系统中的聚合.
- 这项研究促进了对不同化学化合物中分子间力量和晶体包装的理解.
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