Density Functional Theory Exploring of Substitution and Isotopic Effects on the Adsorption of Pyridine on Mg4O4 Cluster

In this work, adsorption of pyridine on the Mg4O4 cluster was examined at the LC-ωPBE/6-311G(d, p) level of theory. para-Substituent effect of pyridine ring was reported on the structural, energetic and thermodynamics parameters of the adsorption. Dependencies of computed parameters with Hammett’s constants of substituted were given. Also, isotopic effect of replacing of hydrogen atoms with deuterium atoms on the adsorption thermodynamics was illustrated. Charge decomposition analysis (CDA) computations revealed amount of charge transfer between to fragments.