title: Spectral and crystal studies on 5-(ethoxycarbonylmethoxy)-9-(phenylazo)benzaldoxime: DFT approach.
abstract: 5-(Ethoxycarbonylmethoxy)-9-(phenylazo)benzaldoxime was synthesized from arylazosalicylaldehyde and characterized by IR, (1)H and (13)C NMR spectroscopy. The crystal structure of title compound was determined by X-ray crystallography. Single crystal data reveal trans configuration of aromatic rings about N=N bond and the two rings are nearly coplanar and oxime group adopts E configuration. The conformation of title compound was determined theoretically and N-O rotational barrier was also computed theoretically. HOMO-LUMO energies polarizability, hyperpolarizability, natural bond orbital (NBO), atom in molecule (AIM) analysis and atomic charges were also calculated theoretically according to density functional theory (DFT) method and analyzed.
authors.affiliation: Department of Chemistry, Achariya College of Engineering Technology, Villianur 605 110, Puducherry, India; Department of Chemistry, Annamalai University, Annamalainagar 608 002, Tamilnadu, India. Electronic address: svrbalu@gmail.com.
authors.forename: R
authors.initials: R
authors.lastname: Balachander
mesh_terms: D001547:Benzaldehydes / Q000737:chemistry*; D018360:Crystallography, X-Ray; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D008968:Molecular Conformation; D010091:Oximes / Q000737:chemistry*; D011789:Quantum Theory; D013816:Thermodynamics
chemical_list: C000593266:5-(ethoxycarbonylmethoxy)-9-(phenylazo)benzaldoxime; D001547:Benzaldehydes; D010091:Oximes
keywords: 5-(Ethoxycarbonylmethoxy)-9-(phenylazo)benzaldoxime; Computational; Crystal studies; Spectral