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

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.

Structural, vibrational, NMR, quantum chemical, DNA binding and protein docking studies of two flexible imine oximes

“…The OH vibrations: The OH vibrations were generally observed between 3600-3200 cm −1 . 29 34 Manimekalai and Balachander 35 observed the OH stretching vibrations in 2-(ethoxycarbonylmethoxy)-5-(arylazo)benzaldehydes and their oximes between 3251 and 3431 cm −1 . In HL 1 and HL 2 , the OH stretching vibrations were observed as broad bands at 3243 and 3238 cm −1 , while calculated values are 3667 and 3668 cm −1 , respectively.…”