Summary
We fulfill a comprehensive study based on density functional theory (DFT) computations to cast insight into the dissociation mechanism of hydrogen molecule on pristine, B‐, and N‐doped penta‐graphene. The doping effect has been also illustrated by varying the concentration of dopant from 4.2 at% (one doping atom in 24 host atoms) to 8.3 at% (two doping atoms in 24 host atoms) and by contemplating different doping sites. Our theoretical investigation shows that the adsorption energy of H2 molecule and H atom on the substrate can be substantially enhanced by incorporating boron or nitrogen into penta‐graphene sheet. The B‐ and N‐doped penta‐graphene can effectively decompose H2 molecule into two H atoms. Our results demonstrate that activation energies for H2 dissociation and H diffusion on the B‐ and N‐doped penta‐graphene are much smaller than the pristine penta‐graphene. Further investigation of increasing concentration dopants of the penta‐graphene sheet gives sufficiently low activation barrier for H2 dissociation process. This investigation reveals that the boron and nitrogen dopants can act as effective active site for H2 dissociation and storage.
A variety of benzimidazole by the heterocyclization of orthophenylenediamine were synthesized in 69–86% yields. The synthesized compounds
3a-f
and
6a-f
were characterized and further investigated as jack bean urease inhibitors. Density functional theory (DFT) studies were performed utilizing the basis set B3LYP/6-31G (d, p) to acquire perception into their structural properties. Frontier molecular orbital (FMO) analysis of all compounds 3a–f and 6a-f was computed at the same level of theory to get a notion about their chemical reactivity and stability. The mapping of the molecular electrostatic potential (MEP) over the entire stabilized molecular geometry indicated the reactive centers. They exhibited urease inhibition activity with IC50 between 22 and 99 μM. Compounds containing withdrawing groups on the benzene ring (
3d, 6d
) were not showing significant urease inhibition. The value obtained for
3a, 3b, 3f
had shown their significant urease inhibition for both theoretical and experimental. Notably, the compound having S-configuration (
3a
) (22.26 ± 6.2 μM) was good as compared to its R enantiomer
3f
(31.42 ± 23.3 μM). Despite this, we elaborated the computational studies of the corresponding compounds, to highlight electronic effect which include HOMO, LUMO, Molecular electrostatic potential (MEP) and molecular docking.
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