title: 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.
authors.affiliation: Department of Chemistry, Annamalai University, Annamalainagar 608 002, India. profmeka1@gmail.com
authors.forename: A
authors.initials: A
authors.lastname: Manimekalai
authors.forename: R
authors.initials: R
authors.lastname: Balachander
mesh_terms: D002247:Carbon Isotopes; D009682:Magnetic Resonance Spectroscopy; D008968:Molecular Conformation; D010091:Oximes / Q000737:chemistry*; D011522:Protons; D011789:Quantum Theory; D013055:Spectrophotometry, Infrared
chemical_list: D002247:Carbon Isotopes; D010091:Oximes; D011522:Protons