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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >On the electronic origin of strain energy: QTAIM study of perfluorocycloalkanes
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On the electronic origin of strain energy: QTAIM study of perfluorocycloalkanes

机译：关于应变能的电子起源：全氟环烷烃的QTAIM研究

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摘要

The strain energies ( SE) of the five smallest perfluorocycloalkanes (c-CnF2n; n) 3, 4, 5, 6, and 7) were calculated by means of several homodesmotic processes using B3LYP/6-31++G(d, p) optimized molecular energies. These values were compared with the energy difference between the linear and cyclic CF2 groups calculated by means of the quantum theory of atoms in molecules (QTAIM) applied on charge densities obtained at the same computational level. The differences between the values computed with both methods vary from 255 ( n) 3) to 629 ( n) 7)kJ mol(-1). These differences arise because QTAIM-computed SE contain the energy involved in opening the ring to give rise to nearly transferable central CF2 fragments of linear perfluoroalkanes, whereas homodesmotic energies contain energy terms corresponding to transformation of nontransferable linear CF2 fragments and a ring-opening energy, which depending on the process, transforms CF2 cyclic compounds into nearly transferable or nontransferable linear CF2 groups.
机译：五个最小的全氟环烷烃（c-CnF2n; n）3、4、5、6和7）的应变能（SE）使用B3LYP / 6-31 ++ G（d，p ）优化的分子能。将这些值与通过以相同计算水平获得的电荷密度应用分子中原子的量子理论（QTAIM）计算的线性和环状CF2基团之间的能量差进行比较。两种方法计算的值之间的差异从255（n）3）到629（n）7）kJ mol（-1）不等。之所以会出现这些差异，是因为QTAIM计算的SE包含开环以产生几乎可转移的线性全氟烷烃中心CF2片段所涉及的能量，而同渗能量包含的能量项对应于不可转移的线性CF2片段的转化和开环能量，取决于过程，将CF2环状化合物转化为几乎可转移或不可转移的线性CF2基团。

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