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.

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.