光谱学与光谱分析 |
|
|
|
|
|
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, China2. Department of Scientific Research, Taishan University, Tai’an 271021, China3. School of Chemistry and Chemical Engineering, Shandong University, Ji’nan 250100, China4. 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.
|
Received: 2013-03-31
Accepted: 2013-06-25
|
|
Corresponding Authors:
CHENG Xue-li
E-mail: ching108@sohu.com
|
|
[1] Xu Z, Fang G, Wang S. Food Chemistry, 2010, 119: 845. [2] Meng L, Qiao X, Song J, et al. Journal of Agricultural and Food Chemistry, 2011, 59: 12745. [3] Schfer R B, von der Ohe P C, Kühne R, et al. Environmental Science & Technology,2011, 45: 6167. [4] Shamsipur M, Sarkouhi M, Hassan J. Applied Magnetic Resonance,2012, 42: 227. [5] Sherma J, Zweig G. Analytical Chemistry,1983, 55: 57R. [6] Cheng X, Zhang Z, Tian S. Spectrochimica Acta Part A,2007, 67: 1270. [7] Fang T, Yang C, Liao L. Journal of Environmental Sciences,2012, 24: 1149. [8] Wang S, Wang Z, Zhang Y, et al. Food Chemistry,2013, 138: 2016. [9] Hall G L, Mourer C R, Shibamoto T. Journal of Agricultural and Food Chemistry,1997, 45: 145. [10] Guan H, Zhang F, Yu J, et al. Food Research International,2012, 49: 15. [11] Yang L, Li H, Zeng F, et al. Journal of Agricultural and Food Chemistry,2012, 60: 1906. [12] Feigenbrugel V, Leperson A, le Calvé S, et al. Environmental Science & Technology,2006, 40: 850. [13] Zhang Q, Qu X, Wang W. Environmental Science & Technology,2007, 41: 6109. [14] Aschmann S M, Tuazon E C, Long W D, et al. Journal of Physical Chemistry A,2011, 115: 2756. [15] Golash N, Gogate P R. Ultrasonics Sonochemistry,2012, 19: 1051. [16] Crescenzi C, di Corcia A, Guerriero E, et al. Environmental Science & Technology,1997, 31: 479. [17] Jiang Y T, Li Y, Jiang Y T, et al. Journal of Agricultural and Food Chemistry,2012, 60: 5089. [18] Chen Y, Al-Taher F, Juskelis R, et al. Journal of Agricultural and Food Chemistry,2012, 60: 9991. [19] Di Tuoro D, Portaccio M, Lepore M, et al. New Biotechnology,2011, 29: 132. [20] Wang J, Zhang C, Wang H, et al. Talanta,2001, 54: 1185. [21] Li B, He Y, Xu C. Talanta,2007, 72: 223. [22] Lara F J, García-Campaa A M, Aaron J. Analytica Chimica Acta,2010, 679: 17. [23] Southard G E, van Houten K A, Murray G M. Macromolecules,2007, 40: 1395. [24] Mazzotta E, Malitesta C. Sensors and Actuators B,2010, 148: 186. [25] She Y, Cao W, Shi X, et al. Journal of Chromatography B,2010, 878: 2047. [26] Chen J, Lian H, Sun X, et al. International Journal of Environmental Analytical Chemistry,2012, 92: 1046. [27] Everett W R, Rechnitz G A. Analytical Chemistry,1998, 70: 807. [28] Huang X, Liu J, Shao D, et al. Sensors and Actuators B,2003, 96: 630. [29] Xue L, Cai J, Li J, et al. Procedia Engineering,2012, 29: 4124. [30] Guo X, Zhang X, Cai Q, et al. Food Control,2013, 30: 15. [31] Frisch M J, Trucks G W, Schlegel H B, et al. Gaussian 09, Revision A. 01, Gaussian, Inc., Wallingford CT, 2009. [32] Cheng X, Zhao Y, Liu Y, et al. New Journal of Chemistry,2013, 37: 1371. [33] Cheng X, Chen D, Liu Y. Chem. Phys. Chem., 2012, 13: 2392. [34] Kasha M. Faraday Discussions,1950, 9: 14. [35] Heldt J, Gormin D, Kasha M. Chemical Physics,1989, 136: 321. [36] Zhang L, Li H, Chen X, et al. Journal of Physical Chemistry B,2009, 113: 1173. |
[1] |
NIE Mei-tong1,2, XU De-gang1,2*, WANG Yu-ye1,2*, TANG Long-huang1,2, HE Yi-xin1,2, LIU Hong-xiang1,2, YAO Jian-quan1,2. Investigation on Characteristics of Edible Oil Spectra with Terahertz Time-Domain Attenuated Total Reflection Spectroscopy[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2018, 38(07): 2016-2020. |
[2] |
LI Zheng-hui1,3, YAO Shun-chun1,3*, LU Wei-ye2, ZHU Xiao-rui1,3, ZOU Li-chang1,3, LI Yue-sheng2, LU Zhi-min1,3. Study on Temperature Correction Method of CO2 Measurement by TDLAS[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2018, 38(07): 2048-2053. |
[3] |
LI Xiao-jun, HE Xian-li, SONG Rui-juan. Theoretical Study of Structures, Stabilities, and Infrared Spectra of the Alkali-Metal (Li2F)nM (M=Li, Na, K; n=1, 2) Clusters[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2018, 38(07): 2064-2069. |
[4] |
JIAN Kuo1,2,LIU Shun-xi4,CHEN Yi-lin3,FU Xue-hai2,3*. Infrared Spectroscopic Study on the Structure Evolution of Low Rank Coal and Its Correlation with Carbon Isotope of Alkane Gas in Pyrolysis Process[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2018, 38(07): 2070-2075. |
[5] |
WANG Shuai1, XU Jun-ping1, WANG Nan1, LEI Wan-ying1, FAN Xi-yan1, DOU Sen2, 3*. Structural Characteristics of Mineral-Microbial Residues Formed by Microbial Utilization of Lignin Joined with Fe, Al, Mn-Oxides Based on FT-IR and SEM Techniques[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2018, 38(07): 2086-2093. |
[6] |
WANG Wen-xiu, PENG Yan-kun*, FANG Xiao-qian, BU Xiao-pu. Characteristic Variables Optimization for TVB-N in Pork Based on Two-Dimensional Correlation Spectroscopy[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2018, 38(07): 2094-2100. |
[7] |
HU Hua-ling1, 2, 3, LI Meng2, 3*, HE Xiao-song2, 3, XI Bei-dou2, 3, ZHANG Hui2, 3, LI Dan2, 3, HUANG Cai-hong2, 3, TAN Wen-bing2, 3. FTIR Spectral Characteristics of Rice Plant Growing in Mercury Contaminated Soil[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2018, 38(07): 2081-2085. |
[8] |
LE Ba Tuan1, 3, XIAO Dong1*, MAO Ya-chun2, SONG Liang2, HE Da-kuo1, LIU Shan-jun2. Coal Classification Based on Visible, Near-Infrared Spectroscopy and CNN-ELM Algorithm[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2018, 38(07): 2107-2112. |
[9] |
MA Dian-xu1, LIU Gang1*, OU Quan-hong1, YU Hai-chao1, LI Hui-mei1, SHI You-ming2. Discrimination of Common Wild Mushrooms by FTIR and Two-Dimensional Correlation Infrared Spectroscopy[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2018, 38(07): 2113-2122. |
[10] |
DAI Li-li, SHI Guang-hai*, YUAN Ye, WANG Mei-li, WANG Yan. Infrared Spectroscopic Characteristics of Borneo and Madagascar Copal Resins and Rapid Identification between Them and Ambers with Similar Appearances[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2018, 38(07): 2123-2131. |
[11] |
WANG Jie-jun1, CHEN Jia1,2, YE Song1, DONG Da-ming2*. Monitoring of Grape Decay via Its Volatiles Based on Open-Path Fourier Transform Infrared Spectroscopy[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2018, 38(07): 2132-2135. |
[12] |
XIE Jun1, ZHAO Ya-nan1, CHEN Xuan-jing1, WANG Ke1, XU Chun-li1, LI Dan-ping1, ZHANG Yue-qiang1, 2, WANG Ding-yong1, SHI Xiao-jun1, 2*. Effect on Soil DOM Content and Structure Characteristics in Different Soil Layers by Long-Term Fertilizations[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2018, 38(07): 2250-2255. |
[13] |
LIU Jin, LUAN Xiao-li*, LIU Fei. Near Infrared Spectroscopic Modelling of Sodium Content in Oil Sands Based on Lasso Algorithm[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2018, 38(07): 2274-2278. |
[14] |
ZHANG Hao1, 2, 5, WANG Lin3, LONG Hong-ming2, 4, 5. Study on Composite Activating Mechanism of Alkali Steel Slag Cementations Materials by XRD and FTIR[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2018, 38(07): 2302-2306. |
[15] |
JU Wei1,LU Chang-hua1, 2,ZHANG Yu-jun2,JIANG Wei-wei1,WANG Ji-zhou1,LU Yi-bing2. Open-Path Fourier Transform Infrared Spectrum De-Noising Based on Improved Threshold Lifting Wavelet Transform and Adaptive Filter[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2018, 38(06): 1684-1690. |
|
|
|
|