In this article, the stability of the conformers of 2-chloro-3-methylcyclohexan-1-one oxime was investigated at the wB97XD/6-311G(d,p) level of theory. Using the self-consistent reaction field theory (SCRF) based on the Polarizable Continuum Model (PCM), the solvent impacts were examined. Solvent influence on the total energy, relative energy, dipole moment, the energies of frontier orbitals, and proton chemical shift of these molecules were investigated. The associations between these parameters and solvent polarity functions including both the dielectric constant (ε) and refractive index (n_D) of the liquid medium were found. Moreover, NBO analysis was used to illustrate the hyperconjugative anomeric effect on the conformers.

中文翻译：

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溶剂极性对2-氯-3-甲基环己-1-酮肟的构象异构体的稳定性，电子性质和1 H NMR化学位移的影响：一种概念性的DFT方法

在本文中，在wB97XD / 6-311G（d，p）的理论水平上研究了2-氯-3-甲基环己-1-酮肟构象的稳定性。使用基于可极化连续体模型（PCM）的自洽反应场理论（SCRF），研究了溶剂的影响。研究了溶剂对这些分子的总能量，相对能量，偶极矩，前沿轨道能量以及质子化学位移的影响。发现了这些参数与溶剂极性函数之间的关联，包括液体介质的介电常数（ε）和折射率（n _D）。此外，NBO分析用于说明对构象异构体的超共轭异头作用。