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用MINDO/3方法确定了7-氯-4-喹啉醇氮氧化物的分子几何构型,进行了INDO/1+Cl计算,所得计算光谱数据与实验光谱数据吻合,并通过与7-氯-4-喹啉醇分子的比较,分析讨论了其分子的电子结构和UV电子跃迁机理。
The molecular geometry of 7-chloro-4-quinolinol oxynitride was determined by MINDO / 3 method, and the calculation of INDO / 1 + Cl was carried out. The obtained calculated data agree well with the experimental data. -4-quinolinol molecules, the electronic structure of the molecule and the UV electron transition mechanism were analyzed and discussed.