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在异-异素化酸盐中进行共价结合和极端屏蔽

Erick Cerpa¹, Jose A Guerrero-Cruz², Gabriel Merino³

¹Departamento de Formación Básica Disciplinaria, Unidad Profesional Interdisciplinaria de Ingeniería Campus Guanajuato, Instituto Politécnico Nacional, C.P. 36275, Silao de la Victoria, Gto, Mexico. jcerpa@ipn.mx.

Physical chemistry chemical physics : PCCP

|December 2, 2025

概括

这项研究研究了 (Xe) 与icosagen (13组) 二化酸盐 (MF2+) 结合的关系. 研究人员在XeAlF2+和XeGaF2+中发现了强大的Xe-M键,表明了潜在的实验合成.

科学领域:

无机化学无机化学
计算化学的计算化学
贵族气体化学贵族气体化学

背景情况:

贵族气体化合物,特别是那些具有较重的异构剂的化合物,往往缺乏强大的共价键.
了解 Xe-icosagen 相互作用对于开发新的化学实体至关重要.
之前的研究已经确定了XeBF2+,但更重的类似物仍未得到充分探索.

研究的目的:

探索XeMF2+和Xe2MF2+离子 (M = B-Tl) 的稳定性和结合特性.
确定具有显著 Xe-M 债券的全球最低结构.
评估这些新化合物的热力学可行性和结合性.

主要方法:

使用 *ab initio* 量子化学计算来确定结构和能量.
分析了使用各种计算方法的债券结合,包括债券顺序和收费分析.
计算的化物离子亲和度和相对的129Xe NMR化学转移用于验证.

主要成果:

热力学计算表明XeMF2+和Xe2MF2+离子在298K和398K的稳定性.
对 (B), (Al) 和 (Ga) 的类似物观察到强大的共价 Xe-M 键.
对于印度 (In) 和 (Tl) 类似物,发现了较弱,更多的离子相互作用.

结论:

这项研究证实了各种Xe-icosagen二化离子的热力学可行性.
XeAlF2+ 和 XeGaF2+ 呈现出强烈的共价 Xe-M 键,类似于 XeBF2+.
这些发现表明,XeAlF2+和XeGaF2+可以通过实验合成和表征.

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