Abstract-In order to explore the molecular structure and spectral characteristics of 2,4,6-trimercaptotriazine (H 3 TMT) and its heavy metal chelating complex (HgCH 3 ) 3 TMT, quantum chemical calculations were performed using the density functional theory, B3LYP method. With the optimized geometries of H 3 TMT and (HgCH 3 ) 3 TMT, 13 C 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 H 3 TMT are the reactive sites, as was seen in the formation of metal complex of (HgCH 3 ) 3 TMT with CH 3 HgCl. The calculated molecular geometries, 13 C NMR chemical shifts and IR spectroscopic characteristics of (HgCH 3 ) 3 TMT are in good agreement with the experimental results, which indicates the simulation is reasonable. Theoretical investigation upon the heavy metal chelating agent of H 3 TMT 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 3 TMT), heavy metal chelating agent.
I. INTRODUCTIONDue to the toxicity to human life and the environment, pollution of heavy metals becomes one of the most important worldwide ecological problems. During last decades, heavy metals have been largely introduced into the environment from natural and anthropogenic sources [1]. Among heavy metals, mercury is the second most toxic metal [2], and is also classified as the priority pollutant by the US Environmental Protection Agency (USEPA) [3]. Generally, mercury occurs in the environment as metallic, inorganic or organic mercury, and its ecological and toxicological effects are strongly dependent on its chemical form [4], [5]. Inorganic mercury has been reported to produce harmful effects at the concentration as low as 5μg/L [6], but organomercury compounds can exert the same effect at the concentration 10Manuscript received February 9, 2014; revised June 10, 2014. 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).times lower [7]. That is to say, the organic Hg compound is more toxic to living organisms than the inorganic ones [8]. Inorganic mercury can be converted into methyl mercury by methanorganic bacteria in aquatic environments [1], which is water-soluble. The lipophilic nature of methylmercury results in much more bioaccumulation in the aquatic food chain [9], and the up-level transfer to reach human diet [10]. Methylmercury trig...