TUE-CMS

Abstract: Modeling new molecules forms an intricate part of chemical research. Different types of molecular motifs comprising of the representative elements have been conceived. These molecular modules can serve as plausible templates for the trapping of various gases including hydrogen. Conceptual Density Functional Theory (CDFT) in association with the various allied global and local reactivity descriptors is invoked to explain the structure, bonding and reactivity of these molecular clusters. Additional insights into the stability and reactivity of these molecules is obtained by exploring the existence of an “aromaticity criterion” (if any), calculated from the corresponding nucleus independent chemical shift (NICS) values. The spontaneity of hydrogen loading onto many of these clusters can be explained from an in-depth scrutiny of different energy parameters (interaction energy, chemisorption energy) and the important electronic structure principles. The further designing of newer molecular motifs and their applications as appropriate storage materials or as reaction containers is planned accordingly.