Molecular structural investigation of adenosine using spectroscopic and quantum computational calculations

•The optimized geometry and vibrational assignments with TED were computed using DFT methods.•The charge transfer in the molecule by HOMO–LUMO studied in relation with NBO analysis.•The reactive centres were found from the electrostatic potential of the molecules.•A thermodynamics properties of the title compound was calculated at the different temperatures.

In this study; spectroscopic investigation of adenosine having clinical importance was studied computationally and obtained results were compared with experimental ones. In this scope, geometric optimization and conformational analysis were studied and vibrational spectroscopic properties were studied on the most stable form. NMR and TD-DFT studies on the title compound were conducted with its experimental data. In addition atomic charge distribution, NBO, frontier molecular analysis, thermodynamic analysis and hyperpolarization features were studied.

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