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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...
Autores principales: | , , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2022
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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. |
format | Online Article Text |
id | pubmed-8874789 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2022 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
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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