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为寻找取代基效应与吡啶电子结构的关系 ,以吡啶钅翁—水复合体为模型 ,应用从头算 6-31G 基函数计算了 4 3个包括邻、间、对位三组吡啶钅翁化合物的电子结构 .结果得到 :( 1)取代基与吡啶环连接的原子的净电荷Qx1可描述取代基的共轭效应 ;( 2 )与邻、间位的取代基相邻的H原子净电荷 ,与对位取代吡啶N原子相邻的H原子净电荷可描述诱导 /场效应 ;( 3)上述量化指数可用于描述取代吡啶钅翁的酸性
In order to find out the relationship between the substituent effect and the electronic structure of pyridine, the pyridine 钅 Weng-water complex was used as a model to calculate 43 pairs of pyridinium compounds including ortho, meta and para (1) the net charge Qx1 of the atom attached to the pyridine ring of the substituent can describe the conjugate effect of the substituent; (2) the net charge of the H atom adjacent to the ortho and meta substituents, and (3) The above quantification index can be used to describe the acidity of the substituted pyridinium cinctum