title: One-pot synthesis, FT-IR and density functional method (DFT) studies on N-benzyl-N-ethyl-N-[5-nitro-2-(1,1,3,3-Tetramethylbutylamino)-1-benzofuran-3-yl]amine.
abstract: N-benzyl-N-ethyl-N-[5-nitro-2-(1,1,3,3-Tetramethylbutylamino))-1-benzofuran-3-yl]amine, 7, was synthesized and characterized by elemental analysis, FT-IR, (1)H and (13)C NMR spectra. The geometrical structures, vibrational frequencies, and molecular electrostatic potential (MEP) of 7 in the ground state were calculated by using the DFT/B3LYP method with 6-31 G(d) basis set. The optimized structure was compared with analogous compound. The IR spectrum of 7 was interpreted in terms of potential energy distribution (PED) analysis. Comparison of the experimental vibrational spectra of 7 with the theoretical data indicated good agreement.
authors.affiliation: Department of Chemistry, Payame Noor University, Tehran, Iran. Electronic address: vessally@yahoo.com.
authors.forename: Esmail
authors.initials: E
authors.lastname: Vessally
authors.forename: Ehsan
authors.initials: E
authors.lastname: Fereyduni
authors.forename: Hana
authors.initials: H
authors.lastname: Shabrendi
authors.forename: Mehdi D
authors.initials: MD
authors.lastname: Esrafili
mesh_terms: D000588:Amines / Q000138:chemical synthesis / Q000737:chemistry*; D001555:Benzene Derivatives / Q000138:chemical synthesis / Q000737:chemistry*; D001572:Benzofurans / Q000138:chemical synthesis / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy; D008745:Methylation; D008958:Models, Molecular; D009574:Nitro Compounds / Q000138:chemical synthesis / Q000737:chemistry*; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared
chemical_list: C507249:1-benzofuran; D000588:Amines; D001555:Benzene Derivatives; D001572:Benzofurans; D009574:Nitro Compounds
keywords: DFT; FT-IR; N-benzyl-N-ethyl-N-[5-nitro-2-(1,1,3,3-Tetramethylbutylamino))-1-benzofuran-3-yl]amine; Ugi reaction; Vibrational spectrum