Role of aromaticity and charge of a system in its hydrogen trapping potential and vice versa
Santanab Giri1, Sateesh Bandaru, Arindam Chakraborty
1Department of Chemistry and Center for Theoretical Studies, Indian Institute of Technology, Kharagpur-721302, India.
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.
Related Concept Videos
Aromatic Hydrocarbon Cations: Structural Overview
Removing one hydrogen from the intervening CH2 group with both...
Basicity of Heterocyclic Aromatic Amines
Aromatic Hydrocarbon Anions: Structural Overview
Due to the absence of continuous overlap of p...
π Electron Effects on Chemical Shift: Aromatic and Antiaromatic Compounds
Criteria for Aromaticity and the Hückel 4n + 2 Rule
For the first time, Eric Hückel, a German chemical physicist, derived a set of structural features for a compound to be classified as aromatic. This is now known as Hückel’s rule or the 4n + 2 rule.
Basicity of Aromatic Amines


