在密度泛函B3 LYP/6-31 G**水平下,结合金属赝势基组Lan12dz对14种2-硫代黄嘌呤异构体和Hg2+、Cl-可能形成的47种配合物结构进行了全自由度优化,并计算了键长、键角、零点能、吉布斯自由能、总能量和相对能量等数据.计算结果表明,2-硫代黄嘌呤异构体和Hg2+、Cl-形成的配合物结构中,2-硫代黄嘌呤酮式N(7)H形成的构型较稳定,能量相对较低的5种配合物中,能量由小到大的顺序依次为:2TX(1,3,7)-2 ＜2TX(1,3,7)-3 ＜2TX(1,3,7)-6＜2TX(1,3,7)-4 ＜2TX(1,3,7)-5.同时,将实验报道的红外光谱数据进行了归属,实验值和计算值比较吻合,从而说明了异构体的配位形式.%The structures of the forming 47 possible complexes of Hg( II) , Cl( I) with fourteen 2-thioxanthine tautomers were fully optimized using B3LYP/6-31G** method combined with Lanl2dz basis set. The bond lengths, bond angles, zero point energies, Gibbs free energies, total energies and relative energies of the complexes were obtained. The results showed that the formed complexes between Hg(II) , C1(I) and the thione N(7)H tautomer of 2-thioxanthine are more stable than other complexes. It is 2TX( 1,3,7)-2, 2TX( 1,3,7)-3, 2TX( 1,3,7)-6, 2TX (1,3, 7 ) -4 and 2TX ( 1, 3, 7 ) -5 in the increasing order for five lower energy complexes. Additionally, the experimental IR data were assigned, the consistency with the calculated values explains the configuration of the complexes well.
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