DFT and experimental determination of conformations of 2‐(ethoxycarbonylmethoxy)‐5‐(arylazo)benzaldehydes and their oximes |
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Authors: | A Manimekalai R Balachander |
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Institution: | Department of Chemistry, Annamalai University, , Annamalainagar, 608 002 India |
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Abstract: | 2‐(Ethoxycarbonylmethoxy)‐5‐(arylazo)benzaldehydes 1–4 and their oximes 5–8 were synthesized and characterized by IR, 1H and 13C 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, 1H and 13C NMR data were also computed using Gaussian‐03 package and compared with the observed values. 15N and 17O chemical shifts were also determined theoretically. Copyright © 2012 John Wiley & Sons, Ltd. |
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Keywords: | 2‐(ethoxycarbonylmethoxy)‐5‐(arylazo)benzaldehydes and their oximes conformations computational studies |
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