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

• Published in: International 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
• Language: English
• 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
• ISSN: 1422-0067; 1661-6596; 1422-0067
• DOI: 10.3390/ijms23041958

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.