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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Published inInternational journal of molecular sciences Vol. 23; no. 4; p. 1958
Main Authors Wang, Ziyi, Song, Ruimin, Chen, Weigen, Wang, Jianxin, Wang, Pinyi, Zhang, Zhixian, Zhang, Xinyuan, Wan, Fu
Format Journal Article
LanguageEnglish
Published Switzerland MDPI AG 10.02.2022
MDPI
Subjects
Benzyl Compounds - chemistry
Bibenzyls - chemistry
Boltzmann distribution
Chemical bonds
Corrosion
corrosive sulfur
Density functional theory
Energy
Free energy
Gibbs free energy
Hydrocarbons
Hydrogen bonds
infrared spectroscopy
Models, Molecular
Molecular structure
Potential energy
Quantum Theory
Raman spectroscopy
Spectroscopy, Fourier Transform Infrared - methods
Spectrum analysis
Spectrum Analysis, Raman - methods
Sulfides
Sulfides - chemistry
Sulfur
Vibration
Vibration analysis
vibration assignment
Vibrational spectra
China
Raman spectroscopy
vibration assignment
corrosive sulfur
density functional theory
infrared spectroscopy
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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.
AbstractList 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.
Author Song, Ruimin
Wan, Fu
Zhang, Xinyuan
Zhang, Zhixian
Wang, Pinyi
Chen, Weigen
Wang, Ziyi
Wang, Jianxin
AuthorAffiliation State Key Laboratory of Power Transmission Equipment & System Security and New Technology, Chongqing University, Chongqing 400044, China; wzycsust@163.com (Z.W.); ruiminsong@cqu.edu.cn (R.S.); wang.jianxin@cqu.edu.cn (J.W.); wang.pinyi@outlook.com (P.W.); zhang.zhixian@cqu.edu.cn (Z.Z.); 18846116694@163.com (X.Z.); fuwan@cqu.edu.cn (F.W.)
AuthorAffiliation_xml – name: State Key Laboratory of Power Transmission Equipment & System Security and New Technology, Chongqing University, Chongqing 400044, China; wzycsust@163.com (Z.W.); ruiminsong@cqu.edu.cn (R.S.); wang.jianxin@cqu.edu.cn (J.W.); wang.pinyi@outlook.com (P.W.); zhang.zhixian@cqu.edu.cn (Z.Z.); 18846116694@163.com (X.Z.); fuwan@cqu.edu.cn (F.W.)
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BackLink https://www.ncbi.nlm.nih.gov/pubmed/35216075$$D View this record in MEDLINE/PubMed
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Keywords Raman spectroscopy
vibration assignment
corrosive sulfur
density functional theory
infrared spectroscopy
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Snippet The vibration spectroscopy (Raman and infrared) of widely concerned molecules in sulfur corrosion phenomenon (Dibenzyl Disulfide, Dibenzyl Sulphide, and...
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StartPage 1958
SubjectTerms Benzyl Compounds - chemistry
Bibenzyls - chemistry
Boltzmann distribution
Chemical bonds
Corrosion
corrosive sulfur
Density functional theory
Energy
Free energy
Gibbs free energy
Hydrocarbons
Hydrogen bonds
infrared spectroscopy
Models, Molecular
Molecular structure
Potential energy
Quantum Theory
Raman spectroscopy
Spectroscopy, Fourier Transform Infrared - methods
Spectrum analysis
Spectrum Analysis, Raman - methods
Sulfides
Sulfides - chemistry
Sulfur
Vibration
Vibration analysis
vibration assignment
Vibrational spectra
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Title Vibrational Spectra and Molecular Vibrational Behaviors of Dibenzyl Disulfide, Dibenzyl Sulphide and Bibenzyl
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