金浸出是从矿石中提取金的重要工艺。常规的碱性氰化物工艺和包括硫代硫酸盐在内的替代无毒浸出剂,硫脲,硫氰酸盐,和卤素已被广泛研究。然而,金配合物Au(CN)2-的密度泛函理论(DFT)研究,Au(S2O3)23-,Au[SC(NH2)2]2+,Au(SCN)2-,和AuCl2-需要发现和设计新的高效和环保的金浸出试剂是缺乏,这有望为发现和指定新的高效环保金浸出试剂提供建设性信息。在这项研究中,结构信息,电子转移性质,轨道相互作用,和配合物Au(CN)2-的化学键组成,Au(S2O3)23-,Au[SC(NH2)2]2+,Au(SCN)2-,和AuCl2-取决于电荷分解分析(CDA),自然键轨道(NBO),自然共振理论(NRT),电子局部化函数(ELF),基于DFT计算进行能量分解分析(EDA)。结果表明,配体向Au+不仅存在σ-捐赠,还有从Au+到配体的电子反向捐赠,这加强了他们之间的协调纽带。与Cl-相比,配体CN-,S2O32-,SC(NH2)2和SCN-对与Au的配位键有很大的共价贡献,这解释了Au-CN和Au-S键的特殊稳定性。Au-配体键合的共价度和键能从Au(CN)2-降低,Au(S2O3)23-,Au[SC(NH2)2]2+,Au(SCN)2-,到AuCl2-,这解释了五个配合物的稳定性:Au(CN)2->Au(S2O3)23->Au[SC(NH2)2]2>Au(SCN)2->AuCl2-。
Gold leaching is an important process to extract gold from ore. Conventional alkaline cyanide process and alternative nontoxic lixiviants including thiosulfate, thiourea, thiocyanate, and halogen have been widely investigated. However, density functional theory (DFT)
study on the gold complexes Au(CN)2-, Au(S2O3)23-, Au[SC(NH2)2]2+, Au(SCN)2-, and AuCl2- required for discovering and designing new highly efficient and environmentally friendly gold leaching reagents is lacking, which is expected to support constructive information for the discovery and designation of new high-efficiency and environmentally friendly gold leaching reagents. In this
study, the structure information, electron-transferring properties, orbital interaction, and chemical bond composition for complexes Au(CN)2-, Au(S2O3)23-, Au[SC(NH2)2]2+, Au(SCN)2-, and AuCl2- depending on charge decomposition analysis (CDA), natural bond orbital (NBO), natural resonance theory (NRT), electron localization function (ELF), and energy decomposition analysis (
EDA) were performed based on DFT calculation. The results indicate that there is not only σ-donation from ligand to Au+, but also electron backdonation from Au+ to ligands, which strengthens the coordinate bond between them. Compared with Cl-, ligands CN-, S2O32-, SC(NH2)2, and SCN- have very large covalent contribution to the coordinate bond with Au+, which explains the special stability of Au-CN and Au-S bonds. The degree of covalency and bond energy in Au-ligand bonding decreases from Au(CN)2-, Au(S2O3)23-, Au[SC(NH2)2]2+, Au(SCN)2-, to AuCl2-, which interprets the stability of the five complexes: Au(CN)2- > Au(S2O3)23- > Au[SC(NH2)2]2+ > Au(SCN)2- > AuCl2-.