| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1233241 | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | 2015 | 6 Pages |
•B3LYP as well as FTIR were utilized to analyze HMQNP.•Vibrational assignments for HMQNP were aided at B3LYP/6-311G(d,p).•HMQNP has a high dipole moment value of 9.3 Debye.•There are two possible energy gaps of 4.2 and 2.7 eV inside HMQNP.•HMQNP 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 HMQNP were reported. The FT-IR spectrum of HMQNP is recorded in the solid phase. The equilibrium geometries, harmonic vibrational frequencies, thermo-chemical parameters, total dipole moment, nuclear repulsion energy and HOMO–LUMO energies are calculated by DFT/B3LYP utilizing 6-311G(d,p) basis set. Results showed that HMQNP possesses a high dipole moment value of 9.3 Debye. HMQNP spin is doublet state which enhances frontier molecular orbitals to split into alpha (spin ↑) and beta (spin ↓) molecular orbitals with two different energy gaps 4.2 and 2.7 eV, respectively. HMQNP is highly recommended to be a more promising structure for many applications in optoelectronic devices such as solar cells.
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