强的CH...O 相互作用 在 1,10-Phenanthroline 复合体与水的第二个协调球
Sonja S Zrilić1, Jelena M Živković1, Dragan B Ninković2
1Innovative Centre of the Faculty of Chemistry, Studentski trg 12-16, 11000 Belgrade, Serbia.
International journal of molecular sciences
|December 30, 2025
概括
涉及协调的1,10-phenanthroline (phen) 的CH...O相互作用是惊人的强大和频繁. 这些相互作用,特别是复合体中的分叉相互作用,与水二极体键的强度相美.
科学领域:
- 无机化学 无机化学
- 超分子化学 超分子化学
- 计算化学的计算化学
背景情况:
- CH...O 键通常是弱的.
- 协调的1,10-phenanthroline (phen) 在其第二个协调球体中表现出与水分子的频繁和强烈的CH...O相互作用.
- 在晶体结构中发现了8344个这样的相互作用的大数据集.
研究的目的:
- 为量化与水的非协调和协调的1,10-phenanthroline (phen) 的CH...O相互作用的强度.
- 研究协调环境和金属复杂几何学对这些相互作用的影响.
- 为了建立相互作用能量和静电性质之间的相关性.
主要方法:
- 利用剑桥结构数据库中的晶体结构数据来识别CH...O相互作用.
- 进行了高级量子化学计算 (DLPNO-CCSDT/CBS),以确定相互作用能量.
- 分析了相互作用能量和静电电位值之间的关系.
主要成果:
- 非协调的显示弱相互作用 (-2.09到-2.94 kcal/mol).
- 对金属中心的协调显著加强了相互作用,在 (II) 复合物中从-3.37到-4.35 kcal/mol,在 (II) 复合物中从-3.91到-4.94 kcal/mol之间.
- 两叉相互作用总是比线性相互作用更强,最强的相互作用达到-4.94 kcal/mol,相当于水的二次键.
结论:
- 对金属离子的协调大大提高了CH...O相互作用的强度.
- 相互作用能量受到金属复合物的协调数和几何学的影响.
- 在CH...O相互作用能量和静电电位之间存在强烈的线性相关性,突出显示了这些键的静电性质.
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