On the spectroscopic analyses of Perylene-66
El-Mansy, M.A.M.; El-Nahass, M.M.;
Abstract
In the present work, a combined experimental and theoretical study on molecular structure and vibrational frequencies of Perylene-66 were reported. The FT-IR spectrum of Perylene-66 is recorded in the solid phase. The equilibrium geometries, harmonic vibrational frequencies, thermo-chemical parameters, total dipole moment and HOMO-LUMO energies are calculated by DFT/B3LYP utilizing 6-311G(d,p) basis set. Results showed that Perylene-66 is highly recommended to be a promising structure for many applications in optoelectronic devices due to its high calculated dipole moment value (3.6 Debye) and lower HOMO-LUMO energy gap of 3.2 eV. © 2014 Elsevier B.V. All rights reserved.
Other data
| Title | On the spectroscopic analyses of Perylene-66 | Authors | El-Mansy, M.A.M. ; El-Nahass, M.M. | Issue Date | 2014 | Journal | Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy | DOI | 568 http://www.scopus.com/inward/record.url?eid=2-s2.0-84900033224&partnerID=MN8TOARS 130 1873-3557 10.1016/j.saa.2014.03.118 |
PubMed ID | 130 | Scopus ID | 2-s2.0-84900033224 |
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