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二苄基二硫醚、二苄基硫醚和联苄的振动光谱和分子振动行为。

Vibrational Spectra and Molecular Vibrational Behaviors of Dibenzyl Disulfide, Dibenzyl Sulphide and Bibenzyl.

机构信息

State Key Laboratory of Power Transmission Equipment & System Security and New Technology, Chongqing University, Chongqing 400044, China.

出版信息

Int J Mol Sci. 2022 Feb 10;23(4):1958. doi: 10.3390/ijms23041958.

DOI:10.3390/ijms23041958
PMID:35216075
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC8874789/
Abstract

The vibration spectroscopy (Raman and infrared) of widely concerned molecules in sulfur corrosion phenomenon (Dibenzyl Disulfide, Dibenzyl Sulphide, and Bibenzyl) is detailedly analyzed based on density functional theory and experimental measurement. The dominant conformations of these molecules are determined according to Boltzmann distribution in relative Gibbs free energy. Additionally, noncovalent interaction analysis is conducted to indicate intramolecular interaction. Vibration normal mode is assigned based on potential energy distribution, which comprehensively reveals the molecular vibrational behaviors. Conformations weighted spectra are obtained and compared with experimentally measured spectra. We found that experimental spectra are in good agreement with the theoretical spectra in B3LYP-D3(BJ)/6-311G** level with a frequency correction factor. Furthermore, the divergence among these molecules is discussed. The vibrational behavior of the methylene group in the molecule shows a trend with the presence of the sulfur atom.

摘要

基于密度泛函理论和实验测量，详细分析了广受关注的硫腐蚀现象中（二苄基二硫醚、二苄基硫醚和联苄）分子的振动光谱（拉曼和红外）。根据相对吉布斯自由能中的玻尔兹曼分布，确定了这些分子的主要构象。此外，还进行了非共价相互作用分析，以指示分子内相互作用。根据势能分布分配振动正则模式，全面揭示分子振动行为。获得构象加权谱并与实验测量谱进行比较。我们发现，在 B3LYP-D3（BJ）/6-311G** 水平下，用频率校正因子对实验谱进行修正后，与理论谱吻合较好。此外，还讨论了这些分子之间的差异。分子中亚甲基基团的振动行为随着硫原子的存在而呈现出一定的趋势。

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