Elsevier, Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, (130), p. 59-63, 2014
DOI: 10.1016/j.saa.2014.03.113
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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.