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DFT and experimental determination of conformations of 2‐(ethoxycarbonylmethoxy)‐5‐(arylazo)benzaldehydes and their oximes
Author(s) -
Manimekalai A.,
Balachander R.
Publication year - 2012
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.3874
Subject(s) - chemistry , computational chemistry , chemical shift , gaussian , spectroscopy , nuclear magnetic resonance spectroscopy , oxime , analytical chemistry (journal) , stereochemistry , organic chemistry , quantum mechanics , physics
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. Copyright © 2012 John Wiley & Sons, Ltd.