在中性和离子复合体中强Br··N素键的共价性
Isaac Sarfo1, Matthias Zeller2, Sergiy V Rosokha1
1Department of Chemistry, Ball State University, Muncie, Indiana 47306, United States.
The journal of physical chemistry. A
|January 9, 2026
概括
和之间的素键表现出从弱接触到强共价键的频谱. 这项研究揭示了强 Br···N 键具有部分共价性质,类似于 (I) 复合体.
科学领域:
- 化学 化学 化学
- 化学物理 化学物理
- 材料科学 材料科学 材料科学
背景情况:
- 素结合 (HaB) 是一种涉及易斯酸 (电友) 和易斯基 (核友) 的非共价相互作用.
- 哈比相互作用的性质,特别是从非共价性转变为共价性,仍然是活跃的研究领域.
研究的目的:
- 为了研究- (Br···N) 结合相互作用的连续性.
- 在 Br··N 系统中,描述从超分子接触到共价键的过渡.
主要方法:
- 采用X射线晶体学,确定了素 (QN) 复合物和 (I) 物种的结构.
- 密度函数理论 (DFT) 的计算,包括M0-2X/def2-TZVPP,用于分析电子属性.
- 进行了能量分解分析 (EDA),以了解结合贡献.
主要成果:
- 观察到Br··N相互作用跨越从弱接触到具有显著共价性质的键的连续性.
- 强 Br··N 债券在 Br2 等强 HaB 捐赠体的复合体中观察到,其债券长度仅比共价债券长 10-15%.
- 计算表明强Br··N键的部分共价性,由电子密度,负能量密度,电子定位函数 (ELF) 和梅耶尔键订单 (MBOs) 证明.
结论:
- 强 Br···N 素键表现出部分共价性质,与 (I) 复合体中发现的相似.
- 转变为共价性主要是由轨道 (电荷转移) 贡献驱动的.
- 这项研究提供了对超分子和共价相互作用之间的结合连续体的见解.
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