title: On the spectroscopic analyses of Perylene-66.
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.
authors.affiliation: Physics Department, Faculty of Education, Ain Shams University, Roxy, Cairo, Egypt. Electronic address: Mohamed_Mansy878@yahoo.com.
authors.forename: M A M
authors.initials: MA
authors.lastname: El-Mansy
authors.affiliation: Physics Department, Faculty of Education, Ain Shams University, Roxy, Cairo, Egypt.
authors.forename: M M
authors.initials: MM
authors.lastname: El-Nahass
mesh_terms: D003198:Computer Simulation; D004581:Electronics; D007700:Kinetics; D008958:Models, Molecular; D008968:Molecular Conformation; D016011:Normal Distribution; D055095:Optics and Photonics; D010569:Perylene / Q000737:chemistry*; D011208:Powders; D012666:Semiconductors; D012993:Solar Energy; D013053:Spectrophotometry; D017550:Spectroscopy, Fourier Transform Infrared; D013816:Thermodynamics; D014732:Vibration
chemical_list: D011208:Powders; D010569:Perylene
keywords: B3LYP; DFT; Dipole moment; FT-IR; HOMO–LUMO energy gap; Perylene-66