Abstract
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•B3LYP as well as FTIR were utilized to analyze MR.•Vibrational assignments for MR were aided at B3LYP/6-311G(d,p).•MR has a high dipole moment (7.2Debye) and HOMO/LUMO energy gap (3.5eV).•MR is a promising structure for optoelectronic devices as solar cells.
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 (7.2Debye) and lower HOMO–LUMO energy gap of 3.5eV.