在Cu和Ag π结合复合体中对Regium-π结合的连接体和替代体效应:密度功能研究
Mayank Khera1, Anchal1, Neetu Goel1
1Computational and Theoretical Chemistry Group, Department of Chemistry & Centre for Advanced Studies in Chemistry, Panjab University, Chandigarh 160014, India.
The journal of physical chemistry. A
|August 9, 2023
概括
这项研究研究了铜和银复合体中的区域 (Rg) -π结合. 体显著影响Rg-π键强度,而π-结合系统具有较小的影响,影响晶体结构.
科学领域:
- 无机化学 无机化学 有机化学
- 计算化学计算化学
- 材料科学 材料科学 材料科学
背景情况:
- 在各种化学系统中,Regium (Rg) -π键是至关重要的.
- 了解这些相互作用是设计新材料和催化剂的关键.
- 之前的研究已经探讨了类似的相互作用,但需要对不同的配体和π-系统进行系统的调查.
研究的目的:
- 通过密度函数理论 (DFT) 来研究区域 (Rg) -π 结合.
- 分析不同连接体和 π 结合系统对 Rg-π 键特性的影响.
- 提供关于Rg-π结合及其对晶体结构的影响的确证据.
主要方法:
- 使用RgL-X模型系统进行密度函数理论 (DFT) 计算.
- 对分子静电电位面,键长,相互作用能量 (ΔE),二次扰动能量 (E2) 和电荷转移 (Δq) 的分析.
- 原子在分子中的量子理论 (QTAIM) 和非共价相互作用 (NCI) 图的应用.
- 来自剑桥晶体数据中心 (CCDC) 的两个X射线晶体结构 (CUCSOI和AHIDQU) 的检查.
主要成果:
- 通过多种分析方法确定了Rg-π结合的确证据.
- 确定铜 (2.032.12 Å) 和银 (2.262.38 Å) 复合物的 Rg-π 键长.
- 干强度按照 -OH > -CN = -NO2的顺序,显著影响Rg-π键强度.
- π-结合系统对Rg-π键强度的影响很小.
结论:
- 该研究证实了RgL-X模型系统中Rg-π结合的存在和特征.
- 配体选择是调节Rg-π键强度的一个关键因素.
- 这些发现有助于理解Rg-π相互作用在晶体工程和材料设计中的作用.
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