CAJ | 학술논문

对几种杀虫剂的电子结构和荧光光谱进行了量子化学理论研究。采用B3LYP/6-311+G( D, P)方法对杀虫剂分子进行优化得到其稳定构型。探讨了稳定结构的前线分子轨道能量和原子电荷等。采用组态相互作用( CIS)方法获得了杀虫剂分子的荧光光谱,结果与实验测定值吻合较好,表明这六种杀虫剂的荧光产生机制均源自LUMO-HOMO跃迁。
대궤충살충제적전자결구화형광광보진행료양자화학이론연구。채용B3LYP/6-311+G( D, P)방법대살충제분자진행우화득도기은정구형。탐토료은정결구적전선분자궤도능량화원자전하등。채용조태상호작용( CIS)방법획득료살충제분자적형광광보,결과여실험측정치문합교호,표명저륙충살충제적형광산생궤제균원자LUMO-HOMO약천。
Theoretical study on electric structure and fluorescence spectra of several kinds of pesticides has been done by quantum chemistry method. The stable geometry was obtained by density function theory ( DFT) method at the B3LYP/6-311+G ( D, P) level. Some important properties have been obtained, such as the energies of frontier molecular orbital and the atomic char-ges, et. al. The fluorescence spectra were calculated by configuration interaction ( CIS) method. The results were in consistent with the values of experiments. It shows that the fluorescent mechanism can be ascribed to LUMO-HOMO electron jump.