作为键受体的低价值Triel (I) 系统及其对Triel (III) 化合物的稳定性
Goar Sánchez-Sanz1, Ibon Alkorta2, José Elguero2
1Research IT, Kilburn Building, The University of Manchester, Oxford Rd, M13 9PL, Manchester, UK.
概括
碳类的三 (I) 化合物与键捐赠体形成复合物,表现出类似于异环碳的反应性. 稳定性因试验原子大小而异,较重的元素偏好试验状态.
科学领域:
- 计算化学是一种计算化学.
- 无机化学 无机化学 无机化学
- 理论化学是一种理论化学.
背景情况:
- 碳类三化合物 (Al,Ga,In,Tl) 具有独特的电子特性.
- 这些化合物在试验原子周围具有负分子静电电位区域,促进与缺电子组的相互作用.
研究的目的:
- 为了研究triel (I) 化合物和键捐赠体 (HBD) 之间的复杂形成.
- 描述这些复合物的氧化添加反应.
- 为了分析triel (I) 和triel (III) 化合物的稳定性趋势.
主要方法:
- 使用MP2计算水平进行理论研究.
- 分子静电电位 (MEP) 和电子定位函数 (ELF) 的分析.
- 氧化添加反应的过渡状态 (TS) 的表征.
主要成果:
- 三烯I化合物与HBDs形成复合体,类似于异环碳 (NHCs).
- 氧化添加反应产生更稳定的Al(III) 化合物,但较重的三元素的稳定性下降.
- 对于,三 (I) 复合物比三 (III) 化合物更稳定.
- 试验I到试验III转换的激活障碍随着试验原子大小的增加而增加.
结论:
- 烯I化合物可以作为易斯酸,与HBDs形成复合物.
- 试 (III) 化合物的稳定性取决于大小,较重的元素更喜欢较低的氧化状态.
- 这些系统的反应性和稳定性受到试验原子的电子特性的影响.
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