【摘要】 以半经验分子轨道方法计算苯甲醛衍生物的分子结构参数 ,以多元线性回归法研究了苯甲醛衍生物的半波电位与其分子结构参数间的关系 .研究发现 ,在所选择的 2 3个分子结构参数中 ,基态双中心总能量 (ET(two)、电离势 (Ip)及分子的生成热 (Hf)与其半波电位有较好的相关性 .其回归方程为 :y=- 5.42 32 + 0 .54778Ip- 3.331× 1 0 - 3ET(two) - 1 .670× 1 0 - 3 Hf(rRC=0 .92 4 8,δSD=0 .0 2 99) .并预测邻甲基苯甲醛的半波电位为 0 .833V ,邻、间、对氟代苯甲醛分别为 1 .0 84V ,1 .1 2 2V和 1 .1 46V ,间溴和间氯苯甲醛分别为0 .765V和 0 .839V .更多还原

【Abstract】 The molecular structural parameters of benzaldehydes were calculated by sim- empirical molecular orbital quantum chemical method. The relationship between molecular structural parameters and half-wave potentials was analyzed by multiply linear regression methods. It was found that the half-wave potential of benzaldehydes has a good relation with molecular ionization potential ( I p), grand state two-center energy, E T(two), Heat of formation( H f) among 23 moleclular structural parameters. The regression equation is y=-5.423 2+0.547 78 I p - 3.331×10 -3 E T (two)-1.670×10 -3 H f ( r RC =0.924 8, δ SD =0.029 9). The half-wave potential of m -Cl-, o -Br-, o -Cl-, m -F-, o -F- and p -F-benzaldehydes are 0.833 V, 1.084 V, 1.122 V, 1.146 V, 0.765 V and 0.839 V, respectively.更多还原