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.
Highlights
Nowadays, the sulfur corrosion problem of power equipment has received widespread concern [1,2,3,4,5]
potential energy distribution (PED) based vibrational assignment of Dibenzyl Disulfide (DBDS), Dibenzyl Sulphide (DBS), and BiBz was performed via VEDA4 program [40]
In order to obtain an accurate Gibbs free energy, the single-point energy is calculated in revDSD-PBEP86-D3(BJ)/may-cc-PVTZ and thermodynamic correction is calculated in the B3LYP-D3(BJ)/6-311G** level, respectively
Summary
The sulfur corrosion problem of power equipment has received widespread concern [1,2,3,4,5]. Dibenzyl Sulphide (DBS) is corrosive, and the final product of this reaction is Bibenzyl (BiBz) and cuprous sulfide. The DBDS, DBS, and BiBz are considered as indicators in power equipment sulfur corrosion phenomenon. The study on their physical and chemical properties will contribute to the development of advanced corrosive resistant materials and the realization of corrosive state monitoring. Numerous efforts have been made to study properties of the DBDS, DBS, and BiBz, including chemical reactivity [7,8], synergistic effect [9,10], detection methods [6,11], etc. A lot of studies have recently appeared in the literature concerning the calculation of spectroscopic properties by DFT methods [17,18,19,20,21,22]
Sign-in/Register to view highlights & summary Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
