CAJ | 학술논문

利用激光显微拉曼光谱仪采集了三种苯并咪唑类农药（多菌灵、噻菌灵和苯菌灵）的拉曼光谱。应用密度泛函理论（DFT ）中的B3LYP杂化泛函和6‐31G（d ，p）基组对三种苯并咪唑类农药分子进行结构优化和拉曼光谱振动频率计算。结果表明，理论计算得到的振动频率值与实验测得值吻合较好。对三种苯并咪唑类农药分子在200～3500 cm －1范围内的振动模式进行归属，找到了苯并咪唑类分子的3个特征峰，分别位于1015，1265 cm－1和1595 cm －1附近；对比分析三种农药拉曼光谱的差异性，找到三种农药分子各自不同的特征峰。研究结果可为苯并咪唑类农药的拉曼光谱分析提供理论依据，将促进食品和农产品中苯并咪唑类农药残留的快速检测研究。
이용격광현미랍만광보의채집료삼충분병미서류농약（다균령、새균령화분균령）적랍만광보。응용밀도범함이론（DFT ）중적B3LYP잡화범함화6‐31G（d ，p）기조대삼충분병미서류농약분자진행결구우화화랍만광보진동빈솔계산。결과표명，이론계산득도적진동빈솔치여실험측득치문합교호。대삼충분병미서류농약분자재200～3500 cm －1범위내적진동모식진행귀속，조도료분병미서류분자적3개특정봉，분별위우1015，1265 cm－1화1595 cm －1부근；대비분석삼충농약랍만광보적차이성，조도삼충농약분자각자불동적특정봉。연구결과가위분병미서류농약적랍만광보분석제공이론의거，장촉진식품화농산품중분병미서류농약잔류적쾌속검측연구。
The Raman spectra of carbendazim ,thiabendazole and benomyl were collected by laser Raman spectrometer .The mol‐ecules of the three pesticides were optimized and calculated by B3LYP hybrid functional and 6‐31G(d ,p) basis set .The results showed that the calculated value anastomosed preferably to measure value .Vibrational modes of pesticide molecules were as‐signed between 200 and 1 600 cm-1 range ,and found three characteristic peaks of benzimidazole about at 1 015 ,1 265 and 1 595 cm -1 .The comparative analysis on the differences of normal Raman spectra ,found different characteristic peaks in three pesti‐cide molecules .The results can provide theoretical for analysis Raman spectra of benzimidazole pesticide .This work will promote the research of benzimidazole pesticide residue in food and agricultural products based on Raman spectra .