Atom-bond connectivity and the energetic of branched alkanes
Atom-bond connectivity and the energetic of branched alkanes
复制标题
DOI：
10.1016/j.cplett.2008.08.074
复制
发表时间：
2008-10-01
影响因子：
2.8
通讯作者：
Estrada, Ernesto
中科院分区：
文献类型：
--
作者：
Estrada, Ernesto
在这里，我们介绍了一种新的拓扑方法，它提供了一个很好的模型的稳定性的直链和支链烷烃以及环烷烃的应变能。我们发现1，3-相互作用相对于1，2-，1，3-和1，4-相互作用总数的比例在烷烃的能量中起着基本的稳定作用。这些稳定作用在支链烷烃中比在直链烷烃中更大。烷烃的生成热可以作为来自原子、键和原枝的稳定作用的组合而获得。(C)2008年爱思唯尔B。版权所有© 2016
Here we introduce a new topological approach which provides a good model for the stability of linear and branched alkanes as well as the strain energy of cycloalkanes. We find that the ratio of 1,3-interactions with respect to the total number of 1,2-, 1,3- and 1,4-interactions plays a fundamental stabilizing role in the energetic of alkanes. These stabilizing effects are larger in branched than in linear alkanes. The heat of formation of alkanes can be obtained as a combination of stabilizing effects coming from atoms, bonds and protobranches. (C) 2008 Elsevier B. V. All rights reserved.