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邻硝基苯甲醛缩对乙酰氨基苯胺席夫碱的分子结构和红外光谱密度泛函理论
Authors
梁小蕊
江炎兰
+4 more
王刚
王玉良
王秀娟
赵波
Publication date
1 January 2013
Publisher
Abstract
采用密度泛函理论(DFT)-B3LYP方法在6-31G(d)基组水平上对邻硝基苯甲醛缩对乙酰氨基苯胺席夫碱的几何构型进行了全优化,得到其最稳定构型及能量。在优化结构基础上用同样的方法和基组计算了该分子的红外光谱振动频率并绘制了红外光谱图。在Gaussian View程序上对其红外光谱进行了归属
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Last time updated on 24/06/2021