( 1. 中南大學(xué) 資源加工與生物工程學(xué)院， 長沙 410083；
2. 北京科技大學(xué) 材料科學(xué)與工程學(xué)院， 北京 100083)
摘 要: 采用密度泛函量子化學(xué)計(jì)算方法，獲得了在B3LYP/6-311++G（2d）（5D, 7F）理論水平上2-氨基-5-巰基-1, 3, 4-噻二唑（簡稱AMT）4種互變異構(gòu)體的平衡幾何構(gòu)型、 能量和電荷分布， 證實(shí)了4種互變異構(gòu)體的所有原子處于同一平面， 且有一種異構(gòu)體最穩(wěn)定。研究結(jié)果表明： AMT4種異構(gòu)體中的環(huán)骨架具有芳香性， AMTc與Cu形成的緩蝕膜層是Cu（Ⅰ）與AMTc中的7N和2S原子分別形成共價鍵和配位鍵相互交錯而成。 計(jì)算了AMT4種異構(gòu)體的諧振頻率和紅外光譜強(qiáng)度。
關(guān)鍵字: CMP拋光液； AMT； 緩蝕劑； 密度泛函計(jì)算；從頭計(jì)算
WU Xue-lan1, QU Xuan-hui2
（ 1. School of Mineral Processing and Bioengineering,
Central South University, Changsha 410083, China;
2. School of Materials Science and Engineering,
University of Science and Technology Beijing,
Beijing 100083, China）
Abstract: Density function theory （DFT） calculation at the level of B3LYP/6-311++G（2d）（5D, 7F） were done to predict the geometry structures, total energy and net charges of the four dynamic isomers of 2-aminino-5-mercapto-1, 3, 4-thiadizole（AMT）. The facts that the atoms in AMT are lying in a plane and one kind of AMT is the most stable one have been approved. The results also indicate that the cycle frameworks in the four dynamic isomers are aroma, and the corrosion mitigation film of AMTc and Cu is formed by the covalent bond of Cu（I） with 7N atom in AMTc and the coordinate bond of Cu with 2S atom in ATMc. The intensity of intrared light are calculated for the four dynamic isomer of AMT, and shown in the IR spectrum.
Key words: CMP slurry; AMT; Inhibitor; density function theory; ab initio
