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在 RHF/6-3 1 1 G* * ,RHF/6-3 1 1 +G* * 和 B3 LYP/6-3 1 1 +G* * 水平优化得到 3 ,4 -二硫方酸 ( 3 ,4 -二巯基 -3 -环丁烯 -1 ,2 -二酮 )三种平面构象异构体的平衡几何构型 .用 MP2 ( Full) /6-3 1 1 +G* * //RHF/6-3 1 1 +G* * 方法计算单点能量 ,发现 ZZ型异构体是能量最低构象 ,且 ZZ和 ZE型能量非常接近 .用优化的最稳定构象 ZZ型异构体在 RHF/6-3 1 1 G* * //RHF/6-3 1 1 G* * ,RHF/6-3 1 1 +G* * //RHF/6-3 1 1 +G* * ,MP2( Full) /6-3 1 1 +G* * //RHF/6-3 1 1 +G* *和 B3 LYP/6-3 1 1 +G* * //B3 LYP/6-3 1 1 +G* *水平计算其气相酸性( ΔG0 )和同键反应芳香性稳定化能 ( HASE) .用基团加和法 ( Group Increment Approach)在 RHF/6-3 1 1 +G* * //RHF/6-3 1 1 +G* *和 B3 LYP/6-3 1 1 +G* * //B3 LYP/6-3 1 1 +G* *水平计算其磁化率增量 ( Λ) .计算结果表明 ,标题化合物的同键反应芳香性稳定化能和磁化率增量均为负值 ,表明它具有芳香性 ,实现了标题化合物芳香性的几何、能量和磁性的判定
Optimum levels of 3, 4 -dithioglycolic acid (3, 4-dithiocarbamate) were obtained at RHF / 6-3 1 1 G * *, RHF / 6-3 1 1 + G * * and B3 LYP / 6-3 1 1 + G * 4 - dimercapto - 3 - cyclobutene - 1, 2 - dione) equilibrium geometry of three planar conformers. MP2 (Full) / 6-3 1 1 + G * * / 6-3 1 1 + G * * Calculate the single-point energy and found that the ZZ isomer is the lowest energy conformer, and the ZZ and ZE energies are very close to each other. Using the most stable conformation ZZ isomer in RHF / 6 -3 1 1 G * * / / RHF / 6-3 1 1 G * *, RHF / 6-3 1 1 + G * * / / RHF / 6-3 1 1 + G * *, MP2 (Full) / 6-3 1 1 + G * * // RHF / 6-3 1 1 + G * * and B3 LYP / 6-3 1 1 + G * * // B3 LYP / 6-3 1 1 + G * * level The gas phase acidity (ΔG0) and the homologation aromatic stability (HASE) were calculated by Group Addition Approach at RHF / 6-3 1 1 + G * * // RHF / 6-3 1 1 + G * * and B3 LYP / 6-3 1 1 + G * * // B3 LYP / 6-3 1 1 + G * * The magnetic susceptibility increment (Λ) was calculated horizontally.The calculated results show that the title compound Of the same key reaction aromatic stability and magnetic susceptibility increment were negative, indicating that it has the aromatic nature of the title compound to achieve the aromatic, can Quantity and magnetic judgment