Topological Analysis to Predict the Bonding Nature of Py-nM+@H2 (Py = Pyridazine, Pyrimidine, Pyrazine and M=Li, Na, K) compounds

School of Applied Science and Humanities, Haldia Institute of Technology, Haldia 721657, India
Department of Chemistry, Cooch Behar Panchanan Barma University, Cooch Behar 736101, India
Department of Chemical Engineering, Haldia Institute of Technology, Haldia 721657, India Energy decomposition analysis(EDA) of Py-M⁺ (Py = Pyridazine, Pyrimidine, Pyrazine & M=Li, Na, K) and pyrazine-2M⁺ (M=Li, Na, K ) building blocks have been carried out to evaluate the bonding nature after metal doping with C₄H₄N₂(Pyridazine, Pyrimidine, Pyrazine) isomers. To show what type of interaction occurred between building blocks and adsorbed H2 molecules, a topological analysis has been performed.