Molecular structure, FT IR, NMR, UV, NBO and HOMO-LUMO of 1-(3-(dimethylamino)propyl)-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile by DFT/B3LYP and PBEPBE methods with LanL2DZ and 6-311Â ++G(d,2p) basis sets
Keywords: Crystal structure; Natural bond orbital; FT IR; NMR and UV-Vis spectrum; HOMO and LUMO energies; DFT computational method;