title: Role of aromaticity and charge of a system in its hydrogen trapping potential and vice versa.
abstract: Hydrogen storage capacity of some Li(+)/F(-) doped neutral and charged aromatic/antiaromatic systems is studied at the B3LYP, M05-2X, MPW1K and MP2 levels of theory. Various conceptual density functional theory based global and local reactivity descriptors, nucleus independent chemical shift (NICS), NICS-rate, interaction energy per H(2) molecule, reaction enthalpy and reaction electrophilicity are used for this purpose. It is observed that there is a direct bearing of the hydrogen adsorption capability on the aromaticity and/or the charge of the system (or the charge on a specific center). The latter quantities do also change on gradual hydrogen loading.
authors: Department of Chemistry and Center for Theoretical Studies, Indian Institute of Technology, Kharagpur-721302, India.
authors: Santanab
authors: S
authors: Giri
authors: Sateesh
authors: S
authors: Bandaru
authors: Arindam
authors: A
authors: Chakraborty
authors: Pratim K
authors: PK
authors: Chattaraj