ABSTRACT
Modeling of new molecular networks and aggregates – one of the most “sought after” topics in current chemical research is investigated on the basis of the theoretical paradigm of conceptual density functional theory and its various reactivity variants. The utility of these molecular materials as plausible storage templates for hydrogen gas is also investigated. The stability of these molecules and their hydrogen-loaded analogs is assessed through the dual perspectives of a charge analysis on the active atomic centers of the given systems as well as a comparison of the nucleus-independent chemical shift (NICS) values. Effects of the application of an external electric field and construction of relevant T-P phase diagrams reveal a thermodynamically spontaneous hydrogen binding process for many template moieties with a conspicuous increase in loading potential with an increase in the field gradient. Ab initio as well as classical molecular dynamics simulations are also carried out for few systems to assess their bulk properties as well as hydrogen trapping potentials.
