Theoretical Investigations of the Herbicide Glyphosate Adsorption on the B12N12 Nanocluster

Oliveira, Osmair Vital de; Santos, José; Silva, Júnio César Fonseca; Costa, Luciano T.; Ferreira, Moacir Fernandes; Franca, Eduardo de Faria

doi:10.17807/orbital.v9i3.991

Cited by 5 publications

(3 citation statements)

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“…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%

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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Section: Introductionmentioning

confidence: 99%

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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“…It is the most active ingredient used worldwide to control weeds, due to its nonselectivity and broad spectrum of action. 10,11 Glyphosate has phosphonate, amino, and carboxylate groups in its molecular structure, thus being able to present different dissociated species according to pH. 12 In general, the application of glyphosate carried out by spraying in various types of cultivation, being absorbed through the leaves and new caulcells, so plants treated with this herbicide die slowly in a few days or weeks.…”

Section: Introductionmentioning

confidence: 99%

Sodium alginate/chitosan/glyphosate superabsorbent bio‐foam as a release system for herbicide

Costa

Rabelo

Ferreira

et al. 2021

J of Applied Polymer Sci

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This work presents a prepare method of a bio-foam constituted by sodium alginate, chitosan (CH), and glyphosate to form a material to be applied in controlled release of herbicide. It was investigated the influence of mixture pH on the biofoam physicochemical properties. Kinetic studies of glyphosate adsorption and release were performed. The interactions between the polysaccharides and the herbicide were also investigated. The bio-foams were evaluated for their mechanical and morphological properties. All samples presented swelling degree above 1000%. The bio-foam prepared at pH 6 presented a higher compression resistance and provided the higher herbicide adsorption. The bio-foam was able to control the release of glyphosate. The release kinetics reached equilibrium state after 30 days, during which cumulative release was approximately 90%. Confocal microscopy images showed the preferential interaction of glyphosate with the CH molecules in bio-foam. This work presents a new perspective for polysaccharide systems, enabling new high-performance agricultural applications.

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“…Spherical boron-nitride nanoclusters (BNNCs) were first synthesized in 1994, [25,26] and they have attracted many theoretical and experimental studies alike. [27][28][29][30][31][32][33][34][35] Oku et al [26] reported that BN nanoclusters could efficiently be synthesized using an arc melting method. The existence of B 36 N 36 and the singly doped Y@B 36 N 36 derivatives was reported through high-resolution electron microscopy, mass spectrometry and characterized by molecular mechanics and MO calculations.…”

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confidence: 99%

Pristine and alkali and alkaline earth metals encapsulated B₃₆N₃₆ nanoclusters as prospective delivery agents and detectors for 5‐fluorouracil anticancer drug

Shakerzadeh

Zborowski

Anota

et al. 2022

Applied Organom Chemis

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Quantum chemical investigation using density functional theory (DFT) approach is performed to assess the interactions of the anticancer 5‐fluorouracil (FU) drug and B36N36 nanocluster. The alkali (AMs) and alkaline earth (AEMs) metals encapsulated B36N36 nanoclusters are also considered for FU adsorption. Results indicate the significant interaction of FU drug with pristine as well as encapsulated boron‐nitride nanoclusters. Accordingly, the electronic structure of the nanoclusters is very sensitive to the FU adsorption. The resulting complexes have less energy gap than the bare ones, which can produce an appropriate signal for detection of the FU drug. Adsorption of six FU molecules on the top of each nanocluster indicates their high capacity for FU drug loading. The FU molecules also interact effectively with the AMs and AEMs encapsulated nanoclusters in the aqueous medium, which facilitates the drug delivery. The studied complexes have higher dipole moments in aqueous phase than in vacuum medium. The pristine and encapsulated B36N36 nanoclusters are suggested as prospective novel delivery agents and detectors for FU drug thanks of their suitable features.

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Theoretical Investigations of the Herbicide Glyphosate Adsorption on the B12N12 Nanocluster

Cited by 5 publications

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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

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

Sodium alginate/chitosan/glyphosate superabsorbent bio‐foam as a release system for herbicide

Pristine and alkali and alkaline earth metals encapsulated B₃₆N₃₆ nanoclusters as prospective delivery agents and detectors for 5‐fluorouracil anticancer drug

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Theoretical Investigations of the Herbicide Glyphosate Adsorption on the B12N12 Nanocluster

Cited by 5 publications

References 0 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

Sodium alginate/chitosan/glyphosate superabsorbent bio‐foam as a release system for herbicide

Pristine and alkali and alkaline earth metals encapsulated B36N36 nanoclusters as prospective delivery agents and detectors for 5‐fluorouracil anticancer drug

Contact Info

Product

Resources

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Pristine and alkali and alkaline earth metals encapsulated B₃₆N₃₆ nanoclusters as prospective delivery agents and detectors for 5‐fluorouracil anticancer drug