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气相分子结构的1-Chlorosilatrane:电子衍射研究和分配的光电子频谱

Elena F Belogolova¹, Evgeniya P Doronina¹, Alexey V Eroshin²

¹A. E. Favorsky Irkutsk Institute of Chemistry, Siberian Branch of the Russian Academy of Sciences, 1 Favorsky Street, 664033 Irkutsk, Russian Federation.

Inorganic chemistry

|October 21, 2025

概括

气相电子衍射揭示,1-chloro-silatrane比1-fluorosilatrane具有较短的Si←N键. 这支持了一个模型,其中较弱的Si-素键与光环中较短的Si←N协调键相关.

科学领域:

有机化学有机化学
结构化学结构化学
计算化学是一种计算化学.

背景情况:

西拉是一种有机化合物,具有独特的状结构.
Si←N 协调键是影响西拉特性的一个关键特征.
了解silatranes中的结构-结合关系对于预测它们的反应性至关重要.

研究的目的:

用气相电子衍射 (GED) 确定1-西拉的气相结构.
为了研究基替代对1-基中Si←N键的长度的影响.
通过理论建模阐明1 - 西拉的价值电子结构和结合特性.

主要方法:

气相电子衍射 (GED) 用于结构确定.
高级计算方法 (CCSD, EOM-IP-CCSD, OVGF) 用于电子结构计算.
线性振动合模型用于光电子光谱分析.
量子拓方法来分析结合.

主要成果:

与1-fluorosilatrane相比,1-chlorosilatrane在气相中表现出较短的Si←N协调键.
随着Si-素键的强度减弱,Si←N键的长度会减少,支持三中心四电子键模型.
在GED实验中观察到显著的无调性效应.
理论建模使光电子光谱的分配成为可能,并揭示了Si···N相互作用中的共价成分.

结论:

在1-halosilatranes中Si←N键的长度与Si-halogen键的强度相反.
三中心四电子模型有效地描述了这些系统中的结合.
Si←N 相互作用具有共价性质,影响了整体分子结构和电子特性.

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