中文摘要：

采用量子化学计算、红外光谱、X光电子能谱分析等手段对烷氧羰基硫脲树脂PDTU-I与Ag^＋的螯合机理进行了分析，结果表明，PDTU—I树脂的烷氧羰基具有较强的给出电子和接受过渡金属离子反馈电子的能力，是贵金属离子的优良配体；PDTU-I吸附Ag^＋后，树脂中烷氧羰基红外光谱的吸收峰发生了改变，S2p、N1s和O1s轨道的电子结合能升高，Ag3d3/2和Ag3d5／2轨道的电子结合能降低，说明PDTU-I的烷氧羰基与A矿发生了配位。综合分析认为，树脂与A矿的配位机理可能是树脂硫羰基S原子、羰基O原子与Ag^＋按1：1的比例配位，形成了六元螯舍环。

英文摘要：

The chelate mechanism of alkoxycarbonyl thiourea resin PDTU-I and Ag^＋ is investigated by quantum chemistry calculation, infrared spectrum and X-ray photoelectron spectroscopy analysis, etc. The results show that the alkoxycarbonyl thiourea group of PDTU-I can easily donate electrons and accept the feedback electrons of transition metal ions, thus it may be an excellent ligand for noble metal ions. In the adsorption process, peaks of infrared spectrum of alkoxycarbonyl thiourea group changes, electron binding energies of S 2p, N ls and O Is increase, and those of Ag 3d3/2 and Ag 3d5/2 reduce, indicating that the alkoxycarbonyl thiourea group of PDTU-I coordinate with Ag^＋. According to the above results, the chelate mechanism can be conclude that the S atom of thiocarbonyl group and the O atom of carbonyl group coordinate with Ag^＋ to form a hexatomic chelate ring with a complex ratio of 1 ： 1.