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氯溴双卤代烷烃分子构型和光谱对烷基链长依赖关系研究

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

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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。

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.

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中图分类号:O641.13

DOI:10.3969/j.issn.1673-6141.2017.02.009

所属栏目:光电技术

基金项目: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, 2015-JNHB-011), Innovative Training Program for College Students in Nanjing University of Information Science and Technology (南京信息工程大学大学生创新训练项目, 201610300042)

收稿日期:2015-12-22

修改稿日期:2016-01-15

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程启源:南京信息工程大学物理与光电工程学院, 江苏 南京 210044
刘玉柱:南京信息工程大学物理与光电工程学院, 江苏 南京 210044江苏省大气环境与装备技术协同创新中心,江苏 南京 210044
秦朝朝:河南师范大学物理与材料科学学院,河南 新乡 453007
李静:南京信息工程大学物理与光电工程学院, 江苏 南京 210044
张巍:南京信息工程大学物理与光电工程学院, 江苏 南京 210044
陈飞:南京信息工程大学物理与光电工程学院, 江苏 南京 210044
夏宇豪:南京信息工程大学物理与光电工程学院, 江苏 南京 210044
林华:南京信息工程大学物理与光电工程学院, 江苏 南京 210044

联系人作者:刘玉柱(yuzhu.liu@gmail.com)

备注:程启源(1996-)男,汉族,辽宁锦州人,本科,主要从事大气环境光学方面的研究。

【1】Lovelock J E. Natural halocarbons in the air and in the sea[J]. Nature, 1975, 256(5514): 193-194.

【2】Lie Jinwen, Ye Longhua, Xue Li. Effects of ozone stress on major plant physiological functions[J]. Acta Ecologica Sinica, 2014, 34(2): 294-306(in Chinese).
列淦文,叶龙华,薛 立.臭氧胁迫对植物主要生理功能的影响[J].生态学报, 2014, 34(2): 294-306.

【3】Wang Xuesong, Li Jinlong, Zhang Yuanhang. Ozone source attribution during a severe photochemical smog episode in Beijing, China[J]. Science in China, 2009, 39(6): 548-559(in Chinese).
王雪松,李金龙,张远航.北京地区臭氧污染的来源分析[J].中国科学, 2009, 39(6): 548-559.

【4】Fan Wenxuan, Wang Haoyue, Chen Jiali. Total ozone change and its recovery trend in a new reanalysis data[J]. Journal of Yunnan University, 2012, 34(3): 50-56(in Chinese).
樊雯璇,王颢樾,成佳丽. MSR资料中臭氧层演变及恢复趋势的分析[J].云南大学学报, 2012, 34(1): 50-56.

【5】Jin Weiqi, Yang Meng. Mechanism of photochemical smog formation in the city and its mitigation[J]. Journal of Chemical Industry & Engineering, 2007, 28(3): 21-22(in Chinese).
靳卫齐,杨 萌.城市光化学烟雾的形成机理与防治[J].化学工业与工程技术, 2007, 28(3): 21-22.

【6】Zhang Yuanhang, Shao Kesheng, Tang Xiaoyan. The study of urban photochemical smog pollution in China[J]. Acta Scientiarum Naturalium Universitatis Pekinesis, 1998, 34(2): 392-400(in Chinese).
张远航,邵可声,唐孝炎.中国城市光化学烟雾污染研究[J].北京大学学报, 1998, 34(2): 392-400.

【7】Chen Zhan, Wang Xiaoke, Duan Xiaonan. Ozone effects on wheat root and soil microbial biomass and diversity[J]. Acta Ecologica Sinica, 2007, 27(5): 1803-1808(in Chinese).
陈 展,王效科,段晓男.臭氧浓度升高对盆栽小麦根系和土壤微生物功能的影响[J].生态学报. 2007, 27(5):1803-1808.

【8】Wayne R P. Chemistry of Atmospheres[M]. New York: Oxford University Press, 1991: 26-28.

【9】Hua L Q, Shen H, Zhang C,et al. Photo dissociation study of 1,2-C2H4BrCl at 234 and 267 nm by the ion-velocity imaging technique[J]. Chem. Phys. Lett., 2008, 460(1-3): 50-54.

【10】Wang G J, Zhu R S, Zhang H ,et al. Photodissociation of 1-bromo-2-chloroethane at 266 nm[J]. Chem. Phys. Lett., 1999, 241(2): 213-219.

【11】Wei Z, Wang Y, et al. C-Br bond fission mechanism of 1-bromo-3-chloropropane at 234 and 265 nm[J]. Opt. Commun., 2008, 281(13): 287-293.

【12】Liu Yuzhu, Xiao Shaorong, Zhang Cheng Yi. Calibration of velocity map imaging system and photo dissociation dynamics of 1, 4-C4H8BrCl[J]. Acta Physica Sinica, 2012, 61(19): 120-125(in Chinese).
刘玉柱,肖韶荣,张成义.离子速度成像系统校准及1,4-氯溴丁烷的紫外光解动力学[J].物理学报, 2012, 61(19):120-125.

【13】Frisch J, Trucks GW, Schlegel H B, et al. Gaussian 09, Revision D.01[M]. Gaussian, Inc. Wallingford CT, 2009.

引用该论文

CHENG Qiyuan,LIU Yuzhu,QIN Chaochao,LI Jing,ZHANG Wei,CHEN Fei,XIA Yuhao,LIN Hua. Dependence Correlation of Molecular Configuration and Spectra of CnH2nBrCl on Length of Alkyl Chain[J]. Journal of Atmospheric and Environmental Optics, 2017, 12(2): 148-153

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研究[J]. 大气与环境光学学报, 2017, 12(2): 148-153

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