素结合和/或共价结合:类似于3c-4e N···I···X (X = Cl, Br, I, 和 N) 中性,阴离子和阴离子复合体中的相互作用
Emmanuel Adeniyi1, Favour E Odubo1, Matthias Zeller2
1Department of Chemistry, Ball State University, Muncie, Indiana 47306, United States.
Inorganic chemistry
|October 23, 2023
概括
强联结 (HaB) 复合体表现出与离子相似的几何和电子结构. 这揭示了这些相互作用中共享的弱共价性特征,进步了我们对化学键的理解.
科学领域:
- 化学结合物是一种化学结合物.
- 晶体学 晶体学是指结晶学.
- 计算化学是一种计算化学.
背景情况:
- 素结合 (HaB) 是一种非共价相互作用,涉及易斯酸 (素结合供体) 和易斯基 (素结合接受体).
- 离子是带有正电荷的原子与其他两个原子结合的阴离子物种.
研究的目的:
- 研究强素结合复合体和离子之间的结构和电子相似性.
- 为了阐明这些系统中的X-I···N结合的性质.
主要方法:
- 进行X射线结构测量以确定结合长度和几何形状.
- 计算分析,包括分子中原子的量子理论 (QTAIM) 和密度重叠区域指标 (DORI).
主要成果:
- 在强的 HaB 复合体和离子中观察到可比的 I···N 键长 (2.3 ± 0.1 Å).
- 在HaB捐赠体中证明了显著的电荷转移和极化,导致原子的部分正电荷类似于离子.
- 在两种系统中都发现了N·I和I·X债券的可比能量和梅耶尔债券订单.
结论:
- 强素结合表现出类似于离子的结合性质.
- 这些相互作用可以被描述为具有弱共价性质的三中心,四电子 (3c-4e) 键.
- 这些发现为不同化学物种中素介导的结合提供了统一的视角.
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