On the spectroscopic analyses of (E)-3-(dicyclopropyl methylene)-dihydro-4- [1-(2,5 dimethylfuran-3-yl) ethylidene]furan-2,5-dione
Ibrahim, M.; El-Barbary, A.A.; El-Nahass, M.M.; Kamel, M.A.; ElMansy, mohamed; Asiri, A.M.;
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 2.7 eV for E and C isomers,respectively. © 2011 Elsevier B.V.
Other data
Title | On the spectroscopic analyses of (E)-3-(dicyclopropyl methylene)-dihydro-4- [1-(2,5 dimethylfuran-3-yl) ethylidene]furan-2,5-dione | Authors | Ibrahim, M. ; El-Barbary, A.A. ; El-Nahass, M.M. ; Kamel, M.A. ; ElMansy, mohamed ; Asiri, A.M. | Issue Date | 2012 | Journal | Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy | DOI | 202 http://www.scopus.com/inward/record.url?eid=2-s2.0-84855325175&partnerID=MN8TOARS 87 10.1016/j.saa.2011.11.039 |
PubMed ID | 87 | Scopus ID | 2-s2.0-84855325175 |
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