...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >A new scale of electronegativity based on electrophilicity index
【24h】

A new scale of electronegativity based on electrophilicity index

机译：基于亲电指数的电负性新尺度

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

By calculating the energies of neutral and different ionic forms (M2(+). M+, M, M-, and M2-) of 32 elements (using B3LYP/6-311++G** level of theory) and taking energy (E) to be a Morse-like function of the number of electrons (N), the electrophilicity values (omega) are calculated for these atoms. The obtained electrophilicities show a good linearity with some commonly used electronegativity scales such as Pauling and Allred-Rochow. Using these electrophilicities, the ionicities of some diatomic molecules are calculated, which are in good aareement with the experimental data. Therefore, these electrophilicities are introduced as a new scale for atomic electronegativity, chi(0)(omega). The same procedure is also performed for some simple polyatomic molecules. It is shown that the now scale successfully obeys Sanderson's electronegativity equalization principle and for those molecules which have the same number of atoms, the ratio of the change in electronegativity during , the formation of a molecule from its elements to the molecular electronegativity (Delta chi/chi(omega)) is the same.
机译：通过计算32个元素的中性和不同离子形式（M2（+）。M +，M，M-和M2-）的能量（使用B3LYP / 6-311 ++ G **理论水平）并获取能量（ E）是电子数量（N）的莫尔斯函数，计算出这些原子的亲电性值（Ω）。所获得的亲电性与某些常用的电负性标度（例如Pauling和Allred-Rochow）表现出良好的线性关系。使用这些亲电性，可以计算出一些双原子分子的离子性，与实验数据相符。因此，这些亲电性被引入作为原子电负性chi（0）ω的新尺度。对于一些简单的多原子分子也执行相同的步骤。结果表明，现在的标度成功地遵循了Sanderson的电负性均衡原理，对于那些具有相同原子数的分子，其间电负性变化的比率，分子从其元素到分子的电负性的形成比例（Delta chi / chi（ω）相同。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号