Abstract—In order to explore the molecular structure and spectral characteristics of 2,4,6-trimercaptotriazine (H3TMT) and its heavy metal chelating complex (HgCH
3)
3TMT, quantum chemical calculations were performed using the density functional theory, B3LYP method. With the optimized geometries of H3TMT and (HgCH
3)
3TMT,
13C NMR chemical shifts and IR spectroscopic characteristics were calculated. In order to describe the molecular characteristics more accurately, descriptors such as the frontier molecular orbital energy, Fukui indices, the natural population analysis and global reactivity were obtained. In combination with the compositions of the highest orbital molecular orbital (HOMO), and the local reactivity descriptors, S and N atoms in H3TMT are the reactive sites, as was seen in the formation of metal complex of (HgCH3)3TMT with CH
3HgCl. The calculated molecular geometries, 13C NMR chemical shifts and IR spectroscopic characteristics of (HgCH
3)
3TMT are in good agreement with the experimental results, which indicates the simulation is reasonable. Theoretical investigation upon the heavy metal chelating agent of H3TMT is undoubtedly helpful for the design and synthesis of new materials, as well as the assessment of material performance.
Index Terms—Density functional theory, quantum chemistry, 2,4,6-trimercaptotriazine (H
3TMT), heavy metal chelating agent.
Feng-Yun Wang and Xue-Dong are with the Department of Chemistry, Nanjing University of Science and Technology, Nanjing, China (e-mail: dxf7569@sina.com, gongxd325@ mail.njust.edu.cn).
Feng-He Wang is with the Department of Environmental Science and Engineering, Nanjing Normal University, Nanjing, China (e-mail: wangfenghe@njnu.edu.cn).
[PDF]
Cite: Feng-Yun Wang, Feng-He Wang, and Xue-Dong Gong, "The Molecular Structure and Spectral Characteristics of Heavy Metal Chelating Agent of H3TMT and Its Complex (HgMe)3TMT with CH3HgCl," International Journal of Chemical Engineering and Applications vol. 6, no. 3, pp. 201-205, 2015.
