QTAIM and NBO Analysis of a New Oxidative Salt of 1,1/-(Ethane-1, 2-diyl) Dipyridinium bisiodate

A theoretical DFT study was employed to investigate the different aspects of electronic structure of the salt of 1,1/(ethane-1,2-diyl)dipyridiniumbisiodate. The interactions between different molecular orbitals were considered by using DFT method. The results from the quantum mechanical calculations were then used to determine the role of donoracceptor interactions on the oxidation strength of this salt. Theoretical calculations at the B3LYP/LANL2DZ level of the theory on the molecular entropy and specific heat capacity values over a wide temperature range of 300 to 3000 K confirmed that temperature dependence of vibrational entropy and specific heat capacity is more important than other contributions. Hydrogen bond interactions were analyzed by the quantum theory of atoms in molecules (QTAIM) and natural bond orbital (NBO) analysis. For QTAIM studies, wave functions which were generated by DFT method have been applied to be determined the quantum parameters such as electron density and its Laplacian at the bond critical points. Finally the calculated mean value of –U/G for this salt confirmed a non-covalent nature of O....H bonds.