Spectroscopic notes of Methyl Red (MR) dye.
In the present work, a combined experimental and theoretical study on molecular structure and vibrational frequencies of MR were reported. The FT-IR spectrum of MR 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 MR is highly recommended to be a promising structure for many applications in optoelectronic devices due to its high calculated dipole moment value (7.2 Debye) and lower HOMO-LUMO energy gap of 3.5 eV.
Physics Department, Faculty of Education, Ain Shams University, Roxy, Cairo, Egypt. Electronic address: Mohamed_Mansy878@yahoo.com.
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El-Mansy
Physics Department, Faculty of Education, Ain Shams University, Roxy, Cairo, Egypt; Physics Department, Faculty of Science, King Khalid University, Abha, Saudi Arabia.
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Yahia
D001391:Azo Compounds / Q000737:chemistry*; D004396:Coloring Agents / Q000737:chemistry*; D003460:Crystallization; D004581:Electronics; D006863:Hydrogen-Ion Concentration; D008958:Models, Molecular; D008968:Molecular Conformation; D015394:Molecular Structure; D016011:Normal Distribution; D055095:Optics and Photonics; D012993:Solar Energy; D012997:Solvents / Q000737:chemistry; D013053:Spectrophotometry; D017550:Spectroscopy, Fourier Transform Infrared; D013696:Temperature; D013816:Thermodynamics; D014732:Vibration
D001391:Azo Compounds; D004396:Coloring Agents; D012997:Solvents; C008492:methyl red
B3LYP; DFT; Dipole moment; FT-IR; HOMO–LUMO energy gap; MR