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Synthesis and Structure Determination of µ-Conotoxin PIIIA Isomers with Different Disulfide Connectivities
Published on: October 2, 2018
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Disulfide Bond in Diethyl Disulfide: A Rotational Spectroscopic Study
Jiaqi Zhang1, Xiaolong Li1, Qian Gou1,2
1Department of Chemistry, School of Chemistry and Chemical Engineering , Chongqing University , Daxuecheng South Rd. 55 , 401331 Chongqing , China.
The Journal of Physical Chemistry. A
|June 5, 2018
Summary
Pulsed jet microwave spectroscopy and ab initio calculations identified two stable conformers of diethyl disulfide. Isotopologue analysis provided detailed molecular structure and conformation insights for these forms.
Area of Science:
- Physical Chemistry
- Spectroscopy
- Computational Chemistry
Background:
- Diethyl disulfide is an organosulfur compound with potential applications in various chemical processes.
- Understanding its molecular structure and conformational preferences is crucial for predicting its reactivity and properties.
Purpose of the Study:
- To investigate the molecular structure and conformational landscape of diethyl disulfide.
- To identify and characterize the stable conformers of diethyl disulfide in the gas phase.
Main Methods:
- Pulsed jet Fourier transform microwave spectroscopy was employed for high-resolution spectral analysis.
- Ab initio calculations at the MP2/6-311++G(d,p) level of theory were used to predict stable conformers.
- Analysis of 13C and 34S isotopologues in natural abundance facilitated detailed structural determination.
Main Results:
- Two most stable conformers of diethyl disulfide, GGG and GGG', were successfully observed in supersonic expansion.
- The relative population ratio of the GGG and GGG' conformers was determined to be approximately 4:1.
- Comprehensive structural parameters were obtained for both observed conformers through isotopologue analysis.
Conclusions:
- The study successfully characterized the two most stable conformers of diethyl disulfide using a combination of experimental and computational methods.
- The findings provide valuable data on the molecular structure and conformational behavior of diethyl disulfide, aiding in further chemical research.
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