过渡金属复合物的亚介导的分子间相互作用
Juan D Velasquez1, Jorge Echeverría1, Célia Fonseca Guerra2
1Instituto de Síntesis Química y Catálisis Homogénea, Facultad de Ciencias, Universidad de Zaragoza, Pedro Cerbuna 12, 50009 Zaragoza, Spain. jorge.echeverria@unizar.es.
Physical chemistry chemical physics : PCCP
|February 7, 2024
概括
计算分析显示,[N3-Hg(CF3) ]复合体中的亚齐多配体形成弱分子间NN接触,被分散力稳定. 额外的HgN相互作用进一步提高了晶体结构的稳定性.
科学领域:
- 无机化学 无机化学 有机化学
- 计算化学计算化学
- 晶体工程公司 晶体工程公司
背景情况:
- 亚齐多连接体 (N3) 以其多功能协调化学而闻名.
- 了解分子间相互作用对于预测晶体包装和材料特性至关重要.
- 含有联体的 (Hg) 复合物具有独特的电子和结构特征.
研究的目的:
- 通过计算来研究涉及[N3-Hg(CF3) ]二极体中亚酸连接体的分子间接触的性质和强度.
- 分析不同相互作用的作用,包括NN和HgN接触,以稳定晶体结构.
- 阐明控制这些分子间关联的能量贡献和电子因素.
主要方法:
- 分子静电电位 (MEP) 对单体的映射.
- 能量分解分析 (EDA) 用于量化相互作用能量.
- 分子中的原子 (AIM) 对电子密度的拓分析.
- 非共价相互作用 (NCI) 是表面分析.
主要成果:
- 在阿齐多配体之间确定了稳定性较弱的NN接触物 (0.22.7 kcal mol-1).
- 在NN相互作用中,分散力与静电和轨道贡献一起发挥着重要作用.
- 二次 HgN 相互作用大约有助于 -1 kcal mol-1 稳定.
- 单体表现出在晶格内部参与多个同时发生的分子间相互作用的能力.
结论:
- 分子间的酸-酸相互作用是微弱但显著的,受到晶体拓学的影响.
- NN和HgN相互作用的组合决定了[N3-Hg(CF3) ]复合物的整体稳定性和包装.
- 计算方法为控制协调化合物的晶体结构的微妙力量提供了宝贵的见解.
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