三价乙烯酸化物,酸盐和酸盐的周期性趋势
Ashutosh Parimi1, Emmalee Mosher1, Georg Schreckenbach1
1Department of Chemistry, University of Manitoba, Winnipeg, Manitoba, R3T 2N2, Canada. schrecke@cc.umanitoba.ca.
Dalton transactions (Cambridge, England : 2003)
|November 21, 2023
概括
计算研究使用密度函数理论 (DFT) 揭示了行为类元素的周期趋势. 动氨酸化合物表现出明显的前-Pu和后-Cm行为,其中美洲作为过渡元素.
科学领域:
- 计算化学计算化学
- 无机化学 无机化学 有机化学
- 核化学 核化学 核化学
背景情况:
- 乙胺元素很少见,使得计算方法对于研究它们的性质至关重要.
- 所有的活性化物都能存在于+3氧化状态,为比较研究提供了基础.
研究的目的:
- 通过模型系统,研究整个动因类序列的周期性趋势.
- 探索气相活性三化物,酸盐和酸盐的趋势.
- 报道了第一项关于动因酸酸的研究.
主要方法:
- 使用了尺度和旋转轨道相对论密度函数理论 (DFT) 的计算.
- 分析了纽带长度,纽带角度和活性化物原子电荷 (An) 的变化.
- 使用了气相活性三化物,酸盐和酸盐的模型系统.
主要成果:
- 在不同的联结体集合中观察到一致的周期趋势.
- 三价Pa,U,Np和Pu表现出几乎相同的特性,可能是由于相似的离子半径.
- 在活性化物中发现了明显的"前Pu"和"后Cm"行为,Am作为一个开关.
结论:
- 该研究捕捉了活性化物的主要周期趋势,包括键长度和原子电荷的变化.
- 电子行为在Pu-Cm周围的转变被认为是观察到的前后行为的原因.
- 计算DFT方法提供了宝贵的洞察力,尽管实验数据有限,但对活性化物化学有价值.
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