Abstract：Melamine was used in foodstuff and feed industry as a feed additive occasionally. In the present work, melamine geometry structure was optimized by density functional theory (DFT) method. Raman and infrared spectra were calculated based on MP2/6-31G sets and DFT/ DGTIVP sets, and then two theoretical Raman spectra were carefully compared with other experimental spectra. Good agreements were obtained between the theoretical and experimental results. Melamine structure parameters were given also in the paper including bond lengths and bond angles. Vibrational modes were assigned to all bands in the 550~4 000 cm-1 range. This work will benefit the measurement research of the content of melamine in foods.
郭沫然，任 玉，张天幕，宋宛营，靳美会，石晓光，张喜和，蔡红星* . 基于密度泛函理论的三聚氰胺结构及振动光谱研究[J]. 光谱学与光谱分析, 2012, 32(03): 703-707.
GUO Mo-ran, REN Yu, ZHANG Tian-mu, SONG Wan-ying, JIN Mei-hui, SHI Xiao-guang, ZHANG Xi-he, CAI Hong-xing*. Optimization of Melamine Structure Using Density Functional Theory and Vibrational Spectra Studies . SPECTROSCOPY AND SPECTRAL ANALYSIS, 2012, 32(03): 703-707.
[1] Tyan Yuchang, Yang Minghui, Jong Shiangbin, et al. Anal. Bioanal. Chem., 2009, 395(3): 729. [2] Chi Hong, Liu Bianhua, Guan Guijian, et al, Analyst, 2010, 135: 1070. [3] Brown Cathy A, Jeong Kyushik, Poppenga Robert H. Journal of Veterinary Diagnostic Investigation, 2007, 19(5): 525. [4] Burns K, Vet J. Am. Med. Assoc., 2007, 230: 1601. [5] Dobson R L, Motlagh S, Quijano M, et al. Toxicological Sciences, 2008, 106(1): 251. [6] Bradley E L, Boughflower T L, Smith D R, et al. Food Addit Contaminants, 2005, 22(6): 597. [7] Cattaneo P, Cantoni C. Tec. Molitoria., 1982, 33(1): 17. [8] Ingelfinger J R, Engl N. J. Med., 2008, 359(26): 2745. [9] Lynch J M, Barbano D M. J. Aoac Int., 1999, 82: 1389. [10] Zhang Li, Wu Lingling, Wang Yaping, et al. World Journal of Pediatrics, 2009, 5(1): 31. [11] Zhang X, et al. Urological Research, 2010, 38(5): 391. [12] Cheng Yan, Dong Yiyang. Food Control, 2011, 22(5): 685. [13] Joke De Gelder, Kris De Gussem, Peter Vandenabeele, et al. J. Raman Spectrosc., 2007, 38(9): 1133. [14] Ana Mary Rodriguez Mondal, Aure Lien Desmarchelier, Erik Konings, et al. Food Chem., 2010, 58(22): 11574. [15] Howell G M, Edwards H G M. Analyst, 2004, 129: 870. [16] Stair P C. Curr Opin. In Solid State and Mater. Sci., 2001, 5: 365. [17] Frisch M J，Trucks G W. “Gaussian 03”, USA, Inc. Wallingford, 2004. [18] Cheng Yan, Dong Yiyang, Wu Jinghang, et al. Journal of Food Composition and Analysis, 2010, 23(2): 199.
