Dependence of the Molecular Configuration and Spectra of CnH2nBrCl on the Length of Alkyl Chain

Journal of Atmospheric and Environmental Optics ›› 2017, Vol. 12 ›› Issue (2): 148-153.

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Dependence of the Molecular Configuration and Spectra of CnH2nBrCl on the Length of Alkyl Chain

CHENG Qiyuan1, LIU Yuzhu1,2*, Qin Chaochao3, Li Jing1, Zhang Wei1, Chen Fei1, Xia Yuhao1, Lin Hua1

(1 School of Physics and Opto-electronics Engineering, Nanjing University of Information Science & Technology, Nanjing, 210044, China; 2 Jiangsu Collaborative Innovation Center on Atmospheric Environment and Equipment Technology, Nanjing, 210044, China;
3 College of Physics and Materials Science, Henan Normal University, Xinxiang 453000, China)

Received:2015-12-22 Revised:2016-01-15 Online:2017-03-28 Published:2017-03-23
Contact: 刘玉柱（1984-），男,汉族，安徽六安人，教授，博士，从事激光光谱和环境光学的研究， E-mail:yuzhu.liu@gmail.com

Abstract

Abstract:

Solar UV radiation induces the dissociation of the chlorinated alkyl bromide with the product of free bromide radical and chlorine radical, which seriously damage the ozone layers. The molecular structure optimization and infrared spectra of chlorinated alkyl bromide CnH2nBrCl(n=1-16)were calculated by the [B3LYP/6-311++G(d, p)] basis set levels using density functional methods (DFT)approaches. Via comparison and discussion, the tendency of molecular structural parameters, like bond length, bond angle of CnH2nBrCl changing with the alkyl chain length increasing (n=1-16) are calculated. Meanwhile, the changing rules of C-Br and C-Cl vibration with the alkyl chain length increasing are also determined. Dependence of the molecular configuration and spectra of CnH2nBrCl on alkyl chain length (n) are obtained.

Key words: alkyl halide, photo dissociation, density functional theory, ozone hole

CLC Number:

O641.13

CHENG Qi-Yuan, LIU Yu-Zhu, QIN Chao-Chao, LI Jing, ZHANG Wei, CHEN Fei, JIA Yu-Hao, LIN Hua. Dependence of the Molecular Configuration and Spectra of CnH2nBrCl on the Length of Alkyl Chain[J]. Journal of Atmospheric and Environmental Optics, 2017, 12(2): 148-153.

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Dependence of the Molecular Configuration and Spectra of CnH2nBrCl on the Length of Alkyl Chain

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