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

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...

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Autores principales: Wang, Ziyi, Song, Ruimin, Chen, Weigen, Wang, Jianxin, Wang, Pinyi, Zhang, Zhixian, Zhang, Xinyuan, Wan, Fu
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8874789/
https://www.ncbi.nlm.nih.gov/pubmed/35216075
http://dx.doi.org/10.3390/ijms23041958
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author Wang, Ziyi
Song, Ruimin
Chen, Weigen
Wang, Jianxin
Wang, Pinyi
Zhang, Zhixian
Zhang, Xinyuan
Wan, Fu
author_facet Wang, Ziyi
Song, Ruimin
Chen, Weigen
Wang, Jianxin
Wang, Pinyi
Zhang, Zhixian
Zhang, Xinyuan
Wan, Fu
author_sort Wang, Ziyi
collection PubMed
description 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.
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spelling pubmed-88747892022-02-26 Vibrational Spectra and Molecular Vibrational Behaviors of Dibenzyl Disulfide, Dibenzyl Sulphide and Bibenzyl Wang, Ziyi Song, Ruimin Chen, Weigen Wang, Jianxin Wang, Pinyi Zhang, Zhixian Zhang, Xinyuan Wan, Fu Int J Mol Sci Article 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. MDPI 2022-02-10 /pmc/articles/PMC8874789/ /pubmed/35216075 http://dx.doi.org/10.3390/ijms23041958 Text en © 2022 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Wang, Ziyi
Song, Ruimin
Chen, Weigen
Wang, Jianxin
Wang, Pinyi
Zhang, Zhixian
Zhang, Xinyuan
Wan, Fu
Vibrational Spectra and Molecular Vibrational Behaviors of Dibenzyl Disulfide, Dibenzyl Sulphide and Bibenzyl
title Vibrational Spectra and Molecular Vibrational Behaviors of Dibenzyl Disulfide, Dibenzyl Sulphide and Bibenzyl
title_full Vibrational Spectra and Molecular Vibrational Behaviors of Dibenzyl Disulfide, Dibenzyl Sulphide and Bibenzyl
title_fullStr Vibrational Spectra and Molecular Vibrational Behaviors of Dibenzyl Disulfide, Dibenzyl Sulphide and Bibenzyl
title_full_unstemmed Vibrational Spectra and Molecular Vibrational Behaviors of Dibenzyl Disulfide, Dibenzyl Sulphide and Bibenzyl
title_short Vibrational Spectra and Molecular Vibrational Behaviors of Dibenzyl Disulfide, Dibenzyl Sulphide and Bibenzyl
title_sort vibrational spectra and molecular vibrational behaviors of dibenzyl disulfide, dibenzyl sulphide and bibenzyl
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8874789/
https://www.ncbi.nlm.nih.gov/pubmed/35216075
http://dx.doi.org/10.3390/ijms23041958
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