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用CNDO/2方法计算N-氧化吡啶-2-甲醛缩1,3-丙二胺合铜离子[Cu(piotn)(H_2O)_2]~(2+)和N-氧化吡啶-2-甲醛缩乙二胺合铜离子[Cu(pioen)(H_2O)]~(2+)的电子结构。以原子净电荷的变化和配合物大π键的形成说明配合物形成后红外谱中~vN-o波数少减和~vC-N波数增加的原因。
The CNDO / 2 method was used to calculate the Cu (piotn) (H_2O) _2] ~ (2+) and picolinic acid N-oxide scales Ethylenediamine copper ion [Cu (pioen) (H_2O)] ~ (2+) electronic structure. The change of atomic net charge and the formation of large π bond indicate the reason of the decrease of ~ vN-o wave number and the increase of ~ vC-N wave number in the infrared spectrum after complex formation.