Ligand effect on the stability, reactivity, and acidity of imidazolium systems

Das, Subhra; Sinha, Swapan; Roymahapatra, Gourisankar; De, Gobinda Chandra; Giri, Santanab

doi:10.1002/poc.4331

Cited by 4 publications

(2 citation statements)

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“…Aromaticity is an important factor that offers stability to the system and so to check this property before and after Li doping and H 2 adsorption we studied NICS (0,1) (nucleus independent chemical shift) [20,[56][57][58][59][60][61] and we also determined NBO (natural bonding orbital) charges [19][20] to know the order of changes of charge after gradual H 2 adsorption. Calculations were made on gravimetric wt% [19][20][21] to cross-check with the U.S.DOE target [22] by considering the following Equation (3):…”

Section: Theory and Computational Detailmentioning

confidence: 99%

Theoretical Investigation of Hydrogen Adsorption Efficiency of [Oxadiazole- xLi+] Complexes (x = 1, 2): In Pursuit of Green Fuel Storage

Roymahapatra¹,

Dash²,

Sinha³

et al. 2022

Eng. Sci.

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In the current decade, all countries are going to launch their National Hydrogen Energy Mission with ambitious targets in the renewable energy sector and the push for hydrogen energy will steer the world in the promising direction towards green energy. Scientists, technologists, and industrialists are searching for a suitable hydrogen storage system. Influenced by our promising recent findings on Li doped aromatic N-heterocyclic (ANH) six-membered Py-Li systems; (Py = Pyrazine, Pyrimidine, Pyridazine, and Triazine), here we have focused on isomeric oxadiazole-xLi + (x = 1, 2) templates. The hydrogen trapping ability of the systems has been studied carefully with the density functional theory (DFT) approach. The aromaticity of the systems prevails even after hydrogen adsorption and the process is quasi-molecular in nature. It justifies these templates as potential hydrogen storage material. The charge on the Li atom decreases gradually with each successive H 2 adsorption, and a charge transfer type interaction occurs from the bonding orbital (BD) of H 2 molecules to the antibonding lone pair orbital (LP*) of lithium-ion (Li + ). It is found that the molecular H 2 interacts with oxadiazole-xLi + template through ionic type bonding. Gibbs free energy changes suggest that the H 2 adsorption process is spontaneous at or below 200 K.

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Section: Theory and Computational Detailmentioning

confidence: 99%

Theoretical Investigation of Hydrogen Adsorption Efficiency of [Oxadiazole- xLi+] Complexes (x = 1, 2): In Pursuit of Green Fuel Storage

Roymahapatra¹,

Dash²,

Sinha³

et al. 2022

Eng. Sci.

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View full text Add to dashboard Cite

show abstract

“…Das 11 examined stability, reactivity, and aromaticity of imidazolium by using CDFT approach. Authors found that ligands with a stronger electron‐withdrawing nature cause imidazolium complexes to evolve into more acidic.…”

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confidence: 99%