| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1230203 | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | 2014 | 5 Pages |
•GGA single crystals were grown by slow evaporation solution technique.•Crystal system and lattice parameters were confirmed by powder XRD analysis.•Dipole moment of GGA was found to be 11.84 by RHF and 10.87 D by B3LYP.•HOMO–LUMO energy gap was calculated.
In current work, the experimental and theoretical investigation on glycine–glutaric acid (GGA) has been reported. Single crystals of GGA were grown by slow evaporation solution technique in an aqueous solution. Crystal structure and lattice parameters of GGA were confirmed by powder X-ray diffraction analysis. The ground and excited state properties of GGA were obtained within the framework of density functional theory. The calculated infrared spectrum and the S0 → S1 transition energy were compared with the earlier reported experimental results and found in good agreement. HOMO–LUMO energy gap was calculated by using RHF/6-31G(d,p) and B3LYP/6-31G(d,p) level of theoretical calculations. Dipole moment of GGA obtained by RHF and B3LYP was found 11.84 and 10.87 D respectively.
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