氯溴双卤代烷烃分子构型和光谱对烷基链长依赖关系的研究

大气与环境光学学报 ›› 2017, Vol. 12 ›› Issue (2): 148-153.

氯溴双卤代烷烃分子构型和光谱对烷基链长依赖关系的研究

程启源1, 刘玉柱1’2*, 秦朝朝3, 李静1, 张巍1, 陈飞1, 夏宇豪1, 林华1

（1 南京信息工程大学物理与光电工程学院，江苏南京 210044;
2 江苏省大气环境与装备技术协同创新中心，江苏南京 210044；
3 河南师范大学物理与材料科学学院，河南新乡 453007）

收稿日期:2015-12-22 修回日期:2016-01-15 出版日期:2017-03-28 发布日期:2017-03-23
作者简介:程启源，(1996-)，男, 汉族，辽宁锦州人，从事大气环境光学研究方面的研究。
基金资助:
Supported by National Natural Science Foundation of China(国家自然科学基金, 11304157）, Six Talent Peaks Project in Jiangsu Province(江苏省六大人才高峰高层次人才项目, JNHB-011), Innovative Training Program for College Students in Nanjing University of Information Science and Technolgoy(南京信息工程大学大学生创新训练项目,201510300194）

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 Published:2017-03-28 Online: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

摘要/Abstract

摘要：

氯溴双卤代烷烃在太阳紫外光辐射下解离生成游离态的氯和溴自由基,它们是破坏臭氧的主要元凶之一。利用B3LYP/6-311++G(d,p)方法对氯溴双卤代烷烃分子CnH2nBrCl(n=1~16)进行分子构型优化以及红外光谱的计算。根据数据进行分析比较，得到了氯溴双卤代烷烃C-Br键和C-Cl键的键长、键角等构型参数随烷基支链长度增加(n为1~16)的变化趋势图。研究讨论了氯溴双卤代烷烃的红外光谱相关振动随烷基支链长度增加的重要变化规律。

关键词: 卤代烷烃, 光解离, 密度泛函理论, 臭氧空洞

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

中图分类号:

O641.13

程启源刘玉柱秦朝朝李静张巍陈飞夏宇豪林华. 氯溴双卤代烷烃分子构型和光谱对烷基链长依赖关系的研究[J]. 大气与环境光学学报, 2017, 12(2): 148-153.

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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