| 光谱学与光谱分析 |
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| Optimization of Melamine Structure Using Density Functional Theory and Vibrational Spectra Studies |
| GUO Mo-ran, REN Yu, ZHANG Tian-mu, SONG Wan-ying, JIN Mei-hui, SHI Xiao-guang, ZHANG Xi-he, CAI Hong-xing* |
| JRCNB Centers, Changchun University of Science and Technology, Changchun 130022, China |
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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.
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Received: 2011-05-17
Accepted: 2011-08-29
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Corresponding Authors:
CAI Hong-xing
E-mail: cimsz@126.com
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