Utilizing Circumcoronene and BN Circumcoronene for the delivery and adsorption of the anticancer drug floxuridine

Khudhair, Alaa M.; Ahmed, Ali Ben

doi:10.1016/j.comptc.2023.114075

Cited by 7 publications

(2 citation statements)

References 39 publications

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“…The opposite trends are observed for p-C 52 H 18 BN, C 48 H 18 B 3 N 3 , C 27 H 18 Si 27 , B 12 H 12 N 12 , and B 11 H 12 N 12 Al. These E HOMO, E LUMO , and E g-1 values reported here are consistent with previous theoretical results 30 .…”

Section: Resultssupporting

confidence: 93%

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Density functional theory study of doped coronene and circumcoronene as anode materials in lithium-ion batteries

Geetha Sadasivan Nair,

Narayanan Nair,

Sun

2024

Sci Rep

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Density functional theory calculations are carried out to investigate the adsorption properties of Li+ and Li on twenty-four adsorbents obtained by replacement of C atoms of coronene (C24H12) and circumcoronene (C54H18) by Si/N/BN/AlN units. The molecular electrostatic potential (MESP) analysis show that such replacements lead to an increase of the electron-rich environments in the molecules. Li+ is relatively strongly adsorbed on all adsorbents. The adsorption energy of Li+ (Eads-1) on all adsorbents is in the range of − 42.47 (B12H12N12) to − 66.26 kcal/mol (m-C22H12BN). Our results indicate a stronger interaction between Li+ and the nanoflakes as the deepest MESP minimum of the nanoflakes becomes more negative. A stronger interaction between Li+ and the nanoflakes pushes more electron density toward Li+. Li is weakly adsorbed on all adsorbents when compared to Li+. The adsorption energy of Li (Eads-2) on all adsorbents is in the range of − 3.07 (B27H18N27) to − 47.79 kcal/mol (C53H18Si). Assuming the nanoflakes to be an anode for the lithium-ion batteries, the cell voltage (Vcell) is predicted to be relatively high (> 1.54 V) for C24H12, C12H12Si12, B12H12N12, C27H18Si27, and B27H18N27. The Eads-1 data show only a small variation compared to Eads-2, and therefore, Eads-2 has a strong effect on the changes in Vcell.

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Section: Resultssupporting

confidence: 93%

“…They can be considered as small portions of a graphene sheet with hydrogenated edges. There have been DFT studies on the adsorption properties of coronene, circumcoronene and their doped analogues 18 – 30 . The presence of silicon atoms in coronene favored its interaction with thiophene and similar compounds 18 .…”

Section: Introductionmentioning

confidence: 99%