百菌清晶体太赫兹光谱理论模拟分析  

Terahertz Spectroscopic Theory Simulation Analysis of Chlorothalonil Crystal Structure

作　　者：李兰玉[1] 王强[1] 马冶浩[1] 

机构地区：[1]中国计量学院质量与安全工程学院,杭州310018

出　　处：《分析化学》2012年第12期1913-1918,共6页Chinese Journal of Analytical Chemistry

基　　金：国家公益性质检行业科研专项(No.200910181);国家自然科学基金(No.60902095)资助

摘　　要：本研究从实验和理论分析两方面探讨了杀菌剂百菌清固体在0.4～3.0 THz的光谱特性。利用太赫兹时域光谱技术(THz-TDS)获得了在这一频谱范围内百菌清固体分子的折射率谱和吸收谱。为了更好地对实验吸收谱进行解析,克服单分子模拟缺陷,从晶体分子结构方面分析在0.4～3.0 THz波段百菌清分子结构变化和振动吸收谱,对百菌清THz实验吸收谱进行了指认,并分析了百菌清固体分子特征吸收峰产生机理。研究表明,晶体结构理论模拟弥补了单分子模拟的缺陷,完成了对11处所有实验特征吸收峰的验证。实验谱主要由分子之间Cl—C—C,N—C—C键相互作用和晶胞内分子的集体振动产生。The terahertz（THz） spectra of chlorothalonil have been investigated from experimental spectrum and theoretical simulation in range of 0.4-3.0 THz.Based on terahertz time-domain spectroscopy（THz-TDS）,the absorption and refraction spectra of chlorothalonil were obtained.To analyze the experimental spectrum,making up for the deficiency of isolated-molecule analysis,the structural changes and vibrational absorption spectrum of chlorothalonil were calculated in solid-state form,then analyze the source of absorption peaks.The results clearly demonstrate that the solid-state theory simulation is in good agreement with experiment where isolated-molecule simulation is not able to reproduce the spectral features,and the solid-state theory simulation complete the assignment of eleven absorption peaks.The observed spectral features of chlorothalonil molecule mainly originate from intra-molecular interactions of Cl—C—C,N—C—C and crystal packing vibrations in crystalline unit cell.

关 键 词：百菌清 太赫兹光谱 单分子理论模拟 晶体结构理论模拟 特征吸收峰 

分 类 号：TQ455.4[化学工程—农药化工]