乙氧羰基硫代氨基甲酸酯(EECTC)最高占据分子轨道(HOMO)主要由硫代羰基中硫原子的px和py轨道组成;最低未占据分子轨道(LUMO)由官能团-O-C(=O)-N-C(=S)-O-中各原子的pz轨道组成,为共轭π键,具有接受和分散电子对的能力.Cu+离子的电子结构为t6e4,具有反馈d电子对的能力.因此,当EECTC与Cu+离子反应时,EECTC可向Cu+离子提供其硫代羰基中硫原子的电子对,形成σ键,而得到电子的Cu+离子也可向EECTC的LUMO提供d轨道电子,形成反馈π键.EECTC及其与Cu+离子的反应产物Cu(EECTC')在HF/3-21G(D)和B3PW91/6-31G(D)水平的量子化学计算和FTIR光谱数据结果表明,EECTC通过其C=S硫原子和C=O氧原子与Cu+离子结合,生成六员环螯合物,同时N-H键断裂,释放出H+离子.
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