Density Functional Theory Investigations of the Spectroscopic Characteristics and Luminescent Mechanisms of Dipterex and Dichlorvos
LI Li-qing1, 2, CHENG Xue-li1, 3*, ZHAO Yan-yun1, HE Guo-fang1, LI Feng4
1. School of Chemistry and Chemical Engineering, Taishan University, Tai’an 271021, China 2. Department of Scientific Research, Taishan University, Tai’an 271021, China 3. School of Chemistry and Chemical Engineering, Shandong University, Ji’nan 250100, China 4. School of Physics and Electronic Engineering, Taishan University, Tai’an 271021, China
Abstract：By using G09 program package, the ground-state structures, infrared spectra, NMR spectra, UV-Vis spectra as well as the excited structures and fluorescence/phosphorescence spectra of dipterex and dichlorvos were investigated systematically, and luminescence principles were analyzed with the molecular orbitals to provide the theoretical foundation for the detection of trace dipterex and dichlorvos. Our theoretical model revealed that the IR spectra of dipterex and dichlorvos bear strong absorptions at about 1 107 cm-1, which belong to the P—O stretch modes, but dipterex has strong absorption peaks involving the O—H bond; for UV-Vis spectra, dichlorvos has a strong absorption peak at 182.03 nm, but dipterex has a weak one at 192.42 nm, which are assigned to ππ* and σπ* transitions, respectively; the emission spectra of dichlorvos are very weak, and has double fluorescence/phosphorescence characteristics, which may be attributed to the resonance structures of dichlorvos; the fluorescence of dipterex has a unique broad peak at 1 849.22 nm, corresponding to the LUMO→HOMO transition of S1 state.
Key words：Density function theory;IR spectra;NMR;Absorption spectra;Fluorescence/phosphorescence
李丽清1, 2，程学礼1, 3*，赵燕云1，何国芳1，李 峰4 . 敌百虫和敌敌畏光谱学特征及发光机制的密度泛函研究 [J]. 光谱学与光谱分析, 2014, 34(01): 122-127.
LI Li-qing1, 2, CHENG Xue-li1, 3*, ZHAO Yan-yun1, HE Guo-fang1, LI Feng4 . Density Functional Theory Investigations of the Spectroscopic Characteristics and Luminescent Mechanisms of Dipterex and Dichlorvos. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2014, 34(01): 122-127.
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