DFT 和 2-(乙氧羰基甲氧基)-5-(芳偶氮)苯甲醛及其肟的构象的实验测定。

DFT and experimental determination of conformations of 2-(ethoxycarbonylmethoxy)-5-(arylazo)benzaldehydes and their oximes.

机构信息

Department of Chemistry, Annamalai University, Annamalainagar 608 002, India.

出版信息

Magn Reson Chem. 2012 Nov;50(11):765-71. doi: 10.1002/mrc.3874. Epub 2012 Sep 17.

DOI:10.1002/mrc.3874

Abstract

2-(Ethoxycarbonylmethoxy)-5-(arylazo)benzaldehydes 1-4 and their oximes 5-8 were synthesized and characterized by IR, (1)H and (13)C NMR spectroscopy. The favoured conformations of aldehydes 1-4 and oximes 5-8 were predicted theoretically. Selected geometrical parameters and charges were derived from optimized structures. IR, (1)H and (13)C NMR data were also computed using Gaussian-03 package and compared with the observed values. (15)N and (17)O chemical shifts were also determined theoretically.

摘要

2-(乙氧羰基甲氧基)-5-(芳偶氮)苯甲醛 1-4 和它们的肟 5-8 通过红外光谱、（1）H 和（13）C 核磁共振谱进行了合成和表征。通过理论预测了醛 1-4 和肟 5-8 的优势构象。从优化结构中得出了选定的几何参数和电荷。还使用 Gaussian-03 软件包计算了红外、（1）H 和（13）C NMR 数据，并与观察值进行了比较。还通过理论确定了（15）N 和（17）O 的化学位移。

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