Undoubtedly, cyclooctane has been investigated theoretically and experimentally, however, considering the vast application of cycloalkanes and limited research for the higher members, the reactivity and structural investigation of cyclooctane, fluorocyclooctane, bromocyclooctane, chlorocyclooctane, azocane, oxocane and thiocane have been explored using density functional theory (DFT) method. In this work, we reported elaborately on some molecular and electronic properties. Interestingly, the condensed dual descriptors ($\Delta f$); Br²⁴ of bromocyclooctane compound and N²² of azocane compound has the highest positive values of 0.3561eV and 0.1618eV respectively and hence, potential sites for nucleophilic reaction compared to chlorocyclooctane, fluorocyclooctane, oxocane, thiocane and the parent cyclooctane. In the UV-VIS spectroscopic analysis, σ-π* nor π to π* transitions where observed for all the studied molecules and these molecules are expected to be colorless due to the absence of an absorption band in the visible region (380–760 nm). In all the substituted cyclooctane molecules investigated, C–F bond of fluorocyclooctane is more polar than C–O, C–S, C–N, C–Cl, C–Br bonds of other compounds. The interactions between the lone pair (LP (1) N²²) and antibonding; σ*(1)C⁴–C⁵ of azocane gave the highest stabilization energy (10.44 kcal/mol) compared to other compounds investigated. We believe our detail reported work on this eight-membered ring compound and its derivatives will widen the scope of these molecules to other researchers.

毋庸置疑，环辛烷已经在理论上和实验上进行了研究，然而，考虑到环烷烃的广泛应用和对高级成员的研究有限，环辛烷、氟环辛烷、溴环辛烷、氯环辛烷、偶氮烷、氧杂环辛烷和硫烷的反应性和结构研究已经使用密度进行了探索泛函理论（DFT）方法。在这项工作中，我们详细报道了一些分子和电子特性。有趣的是，压缩的双描述符（$\Delta F$); 溴环辛烷化合物的Br ²⁴和偶氮烷化合物的 N ²²分别具有最高的正值 0.3561eV 和 0.1618eV，因此，与氯环辛烷、氟环辛烷、氧杂环辛烷、硫烷和母环辛烷相比，它们是亲核反应的潜在位点。在 UV-VIS 光谱分析中，对于所有研究的分子观察到的 σ-π* 或 π 到 π* 跃迁，由于在可见光区（380-760 nm）不存在吸收带，预计这些分子是无色的）。在研究的所有取代环辛烷分子中，氟环辛烷的 C-F 键比其他化合物的 C-O、C-S、C-N、C-Cl、C-Br 键更具极性。孤对（LP (1) N ²²）和反键之间的相互作用；σ*(1)C与其他研究的化合物相比，偶氮烷的⁴ –C ⁵具有最高的稳定能 (10.44 kcal/mol)。我们相信我们对这种八元环化合物及其衍生物的详细报告工作将把这些分子的范围扩大到其他研究人员。