Role of aromaticity and charge of a system in its hydrogen trapping potential and vice versa

Giri, Santanab ; Bandaru, Sateesh ; Chakraborty, Arindam ; Chattaraj, Pratim K. (2011) Role of aromaticity and charge of a system in its hydrogen trapping potential and vice versa PCCP: Physical Chemistry Chemical Physics, 13 (46). pp. 20602-20614. ISSN 1463-9076

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Official URL: http://pubs.rsc.org/en/Content/ArticleLanding/2011...

Related URL: http://dx.doi.org/10.1039/C1CP21752F

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 H2 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.

Item Type:Article
Source:Copyright of this article belongs to Royal Society of Chemistry.
ID Code:71158
Deposited On:24 Nov 2011 09:25
Last Modified:24 Nov 2011 09:25

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