Theoretical Chemistry Laboratory,
Department of Chemistry,
Indian Institute of Technology - Kharagpur
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.