Theoretical and Experimental Investigations of Spectroscopic Properties of 2-Thiophenecarbonyl chloride

2018 3rd International Conference on Insulating Materials, Material Application and Electrical Engineering

材料科学;无线电电子学;电工学

Han, Ligang^1 ; Tao, Yaping^1 ; Liu, Zhaojun^1

College of Physics and Electronic Information, Key Laboratory of Electromagnetic Transformation and Detection of Henan Province, Luoyang Normal University, Luoyang

471934, China^1

关键词: Chemical activities;    Conformational energies;    Experimental investigations;    FTIR and FT-Raman spectra;    Gauche conformer;    HOMO-LUMO energy gap;    Spectroscopic property;    Vibrational wave numbers;   

Others  :  https://iopscience.iop.org/article/10.1088/1757-899X/452/2/022077/pdf
DOI  :  10.1088/1757-899X/452/2/022077

学科分类：材料科学（综合）

来源: IOP

【 摘 要 】

Molecular structure and vibrational wave numbers for 2-Thiophenecarbonyl chloride have been computed using the B3LYP method with the 6-311++G (d, p) basis set. The computation reveals that the title compound has two minimal conformers (gauche and syn). The conformational energy difference between the syn and gauche is very small, indicating that the syn conformer coexists with the gauche conformer. FT-IR and FT-Raman spectra of 2-Thiophenecarbonyl chloride were recorded and analysed in the range 3500-400 and 3500-200cm-1, respectively. The HOMO-LUMO energy gap of the two conformers have been also calculated for comparison of their chemical activities.