视为基态平均价值电子结合能量的电子负性
Martin Rahm1, Tao Zeng2, Roald Hoffmann3
1Department of Chemistry and Chemical Engineering , Chalmers University of Technology , SE-412 96 , Gothenburg , Sweden.
Journal of the American Chemical Society
|December 1, 2018
概括
由价值电子基本状态能量衍生出来的新型原子负电子度量,提供了对元素性质的精细理解. 这种尺度与现有的测量方法相对应,并改善了贵气化学的预测.
科学领域:
- 量子化学
- 原子物理
- 材料科学
背景情况:
- 电子阴性是一种影响原子相互作用的基本化学性质.
- 现有的电子负度尺度,如艾伦的,是基于不同的能量指标 (配置能量).
- 为了准确的化学预测,需要基于基态能量的一致性尺度.
研究的目的:
- 为 1-96 元素开发一种新型的电子阴性度.
- 这种尺度始终以价值电子的基本状态能量为基础.
- 将新尺度与现有的尺度和化学行为进行比较.
主要方法:
- 使用文献实验值的组合来测试基本状态的能量.
- 对于缺乏实验数据的元素,使用了初步计算的能量.
- 对元素1至96的电子负值进行计算.
主要成果:
- 基于基态价值电子能量的新电负度表.
- 新的尺度与艾伦的尺度和其他尺度有很好的相关性,
- 调整了氧和的电子阴性,改善了与贵气化学的一致性.
- 11组和12组的元素,以及Mn,Co,Ni,Zn,Tc,Cd,Hg和Gd,具有很高的电子阴性.
结论:
- 新的尺度为理解元素负电子性提供了一个一致的框架.
- 对氧和的调整值提高了对贵重气体化合物形成的预测.
- 对于特定的过渡金属和过渡后金属的高电子阴性为材料设计提供了洞察力.
- 该尺度作为分析反应能量变化的基础,其中电子阴性转移是关键.
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