量子化学在合成CLT酸中的应用（Ⅲ）——产物异构体和C．I．颜料红53的AM1计算

Application of Quantum Chemistry in Synthesis of CLT Acid (Ⅲ) AM1 Calculation on the Isomers of Product and C.I.Pigment Red 53

用ＡＭ１法全优化计算了ＣＬＴ酸和它的２９种异构体的分子几何和电子结构，首次给出了它们的稳定性理论排序，在各异构体中，氨基和磺酸基处于邻位、对位时，分子总能量较低；ＣＬＴ酸的分子总能量最低，故在所有异构体中最稳定；Ｃ．Ｉ．颜料红５３的２种异构体的ＡＭ１计算表明，当羟基与磺酸基处于分子同侧时较稳定，２种构型的能量差为６．０８ｋＪ／ｍｏｌ，２种构型转换所需的位垒分别为２２．９０ｋＪ／ｍｏｌ和１６．８２ｋＪ／ｍｏｌ。

Molecular geometries and electronic structures of CLT acid and its 29 isomers have been completely optimized by AM1 method.Their order of stability has been arranged for the first time from to find out that the total energy of the isomers will be lower when amino and sulfonic acid group are located at orth and para position,and among them the CLT aicd’s is the lowest,which implies CLT aicd is the most stable compound.The AM1 calculations on the two isomers of C.I.pigment red 53 show that they are more stable when hydroxyl and sulfonic acid group are located on the same side of the molecule.The difference of their energies is 6 08