title: On the spectroscopic analyses of (E)-3-(dicyclopropyl methylene)-dihydro-4-[1-(2,5 dimethylfuran-3-yl) ethylidene]furan-2,5-dione.
abstract: In this work, a combined experimental and theoretical study on molecular structure and vibrational frequencies of (E)-3-(dicyclopropyl methylene)-dihydro-4-[1-(2,5 dimethylfuran-3-yl) ethylidene] furan-2,5-dione [DCPF] were reported. The FT-IR spectra of DCPF isomers are recorded in the solid phase. The equilibrium geometries, harmonic vibrational frequencies, thermo-chemical parameters, total dipole moment and HOMO-LUMO energies are calculated by density functional theory DFT/B3LYP utilizing 6-311G(d,p) basis set. Results showed that scaled frequencies are in good agreement with experimental values. The HOMOs and the LUMOs energies of DCPF isomers were 3.8 and 2.7eV for E and C isomers,respectively.
authors.affiliation: Spectroscopy Department, National Research Centre, Dokki, Cairo, Egypt. methat.ibrahim@gmail.com
authors.forename: M
authors.initials: M
authors.lastname: Ibrahim
authors.forename: A A
authors.initials: AA
authors.lastname: El-Barbary
authors.forename: M M
authors.initials: MM
authors.lastname: El-Nahass
authors.forename: M A
authors.initials: MA
authors.lastname: Kamel
authors.forename: M A M
authors.initials: MA
authors.lastname: El-Mansy
authors.forename: A M
authors.initials: AM
authors.lastname: Asiri
mesh_terms: D005663:Furans / Q000737:chemistry*; D007536:Isomerism; D008958:Models, Molecular; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared / Q000379:methods
chemical_list: C571698:(E)-3-(dicyclopropyl methylene)-dihydro-4-(1-(2,5 dimethylfuran-3-yl) ethylidene)furan-2,5-dione; D005663:Furans