Levodopa Adsorption on the Surface of Pristine and Al-Doped Boron Nitride Nano Cage: A Computational Study

Sarvestani, Mohammad Reza Jalali; Doroudi, Zohreh

doi:10.1134/s0036024422080155

Cited by 3 publications

(4 citation statements)

References 28 publications

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“…where E LUMO and E HOMO represent the energy of the lowest unoccupied molecular orbital and the energy of the highest occupied molecular orbital, respectively [5,17].…”

Section: Computational Detailsmentioning

confidence: 99%

“…Literature holds that molecules with very low energy gaps require low energy to transfer an electron from the ground state to the excited state, while those with very large band gaps require a lot of energy [17]. nanocages and their complexes was determined from the HOMO and LUMO outputs, employing the Gauss Sum software [33], and the results are illustrated in Figure 4.…”

Section: Electronic Properties Density Of State (Dos) and Molecular E...mentioning

confidence: 99%

“…Namitha et al showed that benzaldehyde, 2-hydroxy,-[2hydroxyphenyl)methylene]hydrazone has fascinating NLO properties with second-order responses approximately 4 times greater than that of urea [16]. Te adsorption of compounds by B 12 N 12 nanocages such as cyanogen [12], trinitroanisole [17], cysteine [6], melphalan [5], glyphosate herbicide [18], superhalogen (AlF 4 ) [19], and urea [20] has been investigated. In the same vein, several compounds such as hydrogen peroxide [21], 5-fuorouracil [22], acetylene and ethylene molecules [23], hydrogen [7], and sulfanilamide [24] have been adsorbed on Al 12 N 12 .…”

Section: Introductionmentioning

confidence: 99%

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Exohedral Adsorption of N-(4-Methoxybenzylidene) Isonicotinohydrazone Molecule onto X12N12 Nanocages (where X=B and Al) and the Effect on Its NLO Properties by DFT and TD-DFT

Tsapi

Tasheh

Nkungli

et al. 2023

Journal of Chemistry

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This study reports the nonlinear optical (NLO) properties of the exohedral adsorption of N-(4-methoxybenzylidene) isonicotinohydrazone (INH) onto B12N12 and Al12N12 nanocages. All ground state computations were performed using the density functional theory (DFT) method at the B3LYP-D3/6-311G(d,p) level of theory in the gaseous phase. Excited state computations were achieved via the time-dependent density functional theory (TD-DFT) at the CAM-B3LYP/6-311G(d,p) level of theory. Molecular electrostatic potential (MEP) analysis of INH reveals the presence of three preferential interaction sites: the O-atom of carbonyl (site 1), the N-atom of pyridine (site 2), and the N-atom of the azomethine group (site 3). The highest interaction energy values for the adsorption of INH onto the B12N12 and Al12N12 were −43.560 and −52.724 kcal·mol−1, respectively, indicating a chemisorption process. The computed Gibbs free energy change (ΔGad) and adsorption enthalpy change (ΔHad) values for all complexes studied are negative, indicating that the adsorption process is spontaneous and exothermic. Quantum theory of atoms in molecules (QTAIM) analysis reveals that the adsorbate-adsorbent interactions are partially covalent, which agrees with the reduced density gradient (RDG) analysis. Exohedral adsorption on the nanocages reduces the band gap, which ranges between 2.851 eV and 6.748 eV, according to density of state (DOS) diagrams. Furthermore, the first and second hyperpolarizabilities (βtot and γtot) were also determined. The outcomes show that adsorption improves these values over INH, and the complexes could be useful materials in optoelectronics and the development of more responsive NLO devices.

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“…where E LUMO and E HOMO represent the energy of the lowest unoccupied molecular orbital and the energy of the highest occupied molecular orbital, respectively [5,17].…”

Section: Computational Detailsmentioning

confidence: 99%

Section: Electronic Properties Density Of State (Dos) and Molecular E...mentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Exohedral Adsorption of N-(4-Methoxybenzylidene) Isonicotinohydrazone Molecule onto X12N12 Nanocages (where X=B and Al) and the Effect on Its NLO Properties by DFT and TD-DFT

Tsapi

Tasheh

Nkungli

et al. 2023

Journal of Chemistry

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“…[8][9][10][11] Adsorptive removal of TNT on activated carbon has been performed. 12,13 Photocatalytic methods degrade TNT on a TiO 2 surface and in the presence of H 2 O 2 and ferrous ions. 7,14,15 Reduction of nitroaromatics (NO 2 -R) to the amine species (NH 2 -R) is another effective degradation approach due to the high electron affinity of the NO 2 group.…”

Section: Introductionmentioning

confidence: 99%

Investigating the electrocatalytic reduction of 2,4,6-tri-nitro-toluene (TNT) using density functional theory methods

et al. 2023

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Cefalexin adsorption on the surface of pristine and Al-doped boron nitride nanocages (B12N12 and AlB11N12): A theoretical study

Sarvestani,

Vahed,

Ahmadi

2024

South African Journal of Chemical Engineering

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Levodopa Adsorption on the Surface of Pristine and Al-Doped Boron Nitride Nano Cage: A Computational Study

Cited by 3 publications

References 28 publications

Exohedral Adsorption of N-(4-Methoxybenzylidene) Isonicotinohydrazone Molecule onto X12N12 Nanocages (where X=B and Al) and the Effect on Its NLO Properties by DFT and TD-DFT

Exohedral Adsorption of N-(4-Methoxybenzylidene) Isonicotinohydrazone Molecule onto X12N12 Nanocages (where X=B and Al) and the Effect on Its NLO Properties by DFT and TD-DFT

Investigating the electrocatalytic reduction of 2,4,6-tri-nitro-toluene (TNT) using density functional theory methods

Cefalexin adsorption on the surface of pristine and Al-doped boron nitride nanocages (B12N12 and AlB11N12): A theoretical study

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