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<p>The structural, spectroscopic (IR, NMR and UVis) UV-Vis) and optical properties of adenine (6-aminopurine, C<sub>5</sub>H<sub>5</sub>N<sub>5</sub>) are investigated theoretically using HF/DFT hybrid approach B3LYP. The calculated results are compared with available experimental data. The optimized bond distances and bond angles are converged within ±0.01 Å and ±0.8° with respect to the experimental values. The investigation of1H NMR chemical shift spectra of the aromatic C-H protons showsdoi:10.3329/dujs.v64i1.28528 fatcat:7uqdlrwjnrevfpjetmjywqdr2q