Abstract

In this work, we optimized XH···C₂₀ (X = F, Cl, Br) systems at the LC-ωPBE /6-311G(d,p) level of theory and illustrated structural, electronic and vibrational properties in these systems. The relative stabilities of the D-containing isotopomers (XD···C₂₀) and XH···C₂₀ systems were compared. Bond critical point of C···H interactions were clarified by quantum theory of atoms in molecules (QTAIM) calculations. Binding energy of hydrogen bonds were computed based on electron density at BCP of H-bond. Charge decomposition analysis (CDA) was considered to understanding of the electron transfer between XH and C₂₀ molecules. Reduced density gradient (RDG) was used to analyze the C···X interactions.

中文翻译：

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同位素对 XH·C20 (X = F, Cl, Br) 体系的影响：一种量子化学方法

摘要

在这项工作中，我们在 LC-ωPBE 上优化了 XH···C₂₀ (X = F, Cl, Br) 系统/6-311G(d,p) 理论水平并说明了这些系统的结构、电子和振动特性。含D同位素异构体(XD···C₂₀)和XH···C_{的相对稳定性比较了 20 个} 个系统。通过分子中原子量子理论（QTAIM）计算阐明了C·H相互作用的键临界点。氢键的结合能是根据氢键BCP处的电子密度计算的。电荷分解分析（CDA）被认为可以理解 XH 和 C₂₀ 分子之间的电子转移。采用降低密度梯度（RDG）分析C···X相互作用。