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在基中建模酸盐稳定四烯衍生物

Alex-Cristian Tomut¹, Iulia-Andreea Aghion¹, Raluca Septelean¹

¹Faculty of Chemistry and Chemical Engineering, Department of Chemistry, Babeş-Bolyai University 1 M. Kogalniceanu Street RO-400084 Cluj-Napoca Romania ionut.moraru@ubbcluj.ro gabriela.nemes@ubbcluj.ro.

|March 28, 2024

概括

化显著稳定低价值的,,锡和物种,高达70千卡的mol-1.1. 这些稳定型烯与黄金等过渡金属形成坚固的复合物.

科学领域:

有机金属化学有机金属化学
计算化学计算化学
主群化学化学

背景情况:

连接体设计对于稳定活性,低价值主要组元素至关重要.
不和四烯物种 (Si,Ge,Sn,Pb) 本质上是不稳定的,难以分离.
化为提高这些物种的稳定性提供了一个有希望的策略.

研究的目的:

为了研究P-C-P-X合联体对低价值E(II) 中心 (E = Si,Ge,Sn,Pb) 的稳定作用.
通过各种计算分析量化稳定能量.
探索这些稳定物种在形成混合金属-金属化物复合物的潜力.

主要方法:

混合密度函数理论 (DFT) 的计算.
分子中的原子量子理论 (QTAIM) 分析.
自然债券轨道 (NBO) 的计算.
债券分离能量 (BDE) 和能量分解分析 (EDA).

主要成果:

P-C-P-X联体有效地稳定了低价值的E(II) 中心,稳定能量高达~70kcalmol-1的silylenes.
对于较重的类似物 (Ge, Sn, Pb),稳定能量略有下降.
由于强烈的Si(II) →Au结合,酸盐稳定的烯与过渡金属,特别是黄金形成高度稳定的混合复合物.

结论:

通过富含电子的P-C-P-X连接体进行化是一种强大的稳定不和四烯的方法.
混合复合体中强烈的Si(II)→Au相互作用源于显著的推拉效应.
这项工作为低价值主要组元素的稳定及其协调化学提供了基本的见解.

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