Theoretical analysis of ADP molecule in gas phase and aqueous solution: a DFT and PCM/TD-DFT study

This paper has reported some theoretical results for the geometry optimization in ground state (S0) and first excited (S1), frontier molecular orbitals, global chemical reactivity descriptor, states, absorption emission spectra gas phase aqueous solution of protonated Adenosine diphosphate molecule. Also, intramolecular proton transfer process was between O37-H38∙∙∙N13 bonds. Then, obtained have been compared with experimental data and, therefore, available literature. All calculations were carried out using density functional theory time-dependent method B3LYP 6-311+G (d, p) basis set. As well as, solvent effects investigated Polarizable Continuum Model. a conclusion, it indicated that this work are all agreement counterparts taken from