A comparison of energetic criteria to probe the stabilizing interaction resulting from a bond path between congested atoms,Journal of Computational Chemistry

当前位置： X-MOL 学术 › J. Comput. Chem. › 论文详情

Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)

A comparison of energetic criteria to probe the stabilizing interaction resulting from a bond path between congested atoms
Journal of Computational Chemistry ( IF 3.4 ) Pub Date : 2018-08-24 , DOI: 10.1002/jcc.25547
Dirkie Myburgh ₁ , Stuart von Berg ₁ , Jan Dillen ₁

Affiliation

Four energetic criteria, all rooted in the partitioning of a molecule into atomic basins based on the properties of the electron density, are compared and correlated with the presence of a bond path between two nonbonded atoms in a series of sterically crowded derivatives of the same tetracyclododecane molecule. It was found that there is no correlation between the selected energetic criteria and the existence of a bond path between the congested atoms, nor with the existence of Ehrenfest force, virial, or Coulomb potential paths between those atoms.

中文翻译：

比较能量标准以探测由拥挤原子之间的键路径引起的稳定相互作用

四个能量标准都植根于基于电子密度特性将分子划分为原子盆地，并与相同四环十二烷的一系列空间拥挤衍生物中两个未键合原子之间的键路径的存在进行比较和关联分子。发现所选的能量标准与拥塞原子之间的键路径的存在之间没有相关性，也与这些原子之间的 Ehrenfest 力、维里或库仑势路径的存在无关。

更新日期：2018-08-24

点击分享查看原文

点击收藏

阅读更多本刊最新论文本刊介绍/投稿指南11