Quantum chemical studies on chelation in nano-bio conjugate between ZnO nanoparticles and cellular energy carrier molecules

Ray, Mausumi; Mandal, Sasthi Charan; Chakrabarti, Jaydeb

doi:10.1016/j.matchemphys.2022.125744

Cited by 3 publications

(3 citation statements)

References 49 publications

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“…The basis sets for geometry optimization were used to do these vibrational frequency computations. 46…”

Section: Methodsmentioning

confidence: 99%

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Experimental and ab initio studies of Co-doped ZnO nanophotocatalyst thin films for dye mineralization

Latif,

Mohsin,

Bhatti

et al. 2023

RSC Adv.

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“…The basis sets for geometry optimization were used to do these vibrational frequency computations. 46…”

Section: Methodsmentioning

confidence: 99%

“…The basis sets for geometry optimization were used to do these vibrational frequency computations. 46 The effect of doping on optical and structural properties was studied in Co:ZnO nanoparticles. It was also investigated how Co doping impacts the HOMO and LUMO levels, band gap, and zinc oxide structure.…”

Section: Computational Detailsmentioning

confidence: 99%

Experimental and ab initio studies of Co-doped ZnO nanophotocatalyst thin films for dye mineralization

Latif,

Mohsin,

Bhatti

et al. 2023

RSC Adv.

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“…Transition metal oxide nanomaterials complexed with biomolecules, also known as nano-bio conjugates, are useful in various biomedical applications. [1][2][3][4] One major area of application of transition metal oxide nanomaterials is as biosensors depending on their conjugation property with bio-molecules. 5,6 Glucose sensors are useful in various contexts.…”

Section: Introductionmentioning

confidence: 99%

Surface specific adsorption of glucose to ZnO

Mandal

Chakrabarti

2023

Phys. Chem. Chem. Phys.

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Stability and interaction of biochar and iron mineral nanoparticles: effect of pH, ionic strength, and dissolved organic matter

Liu

Gao

et al. 2022

Biochar

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Biochar nanoparticles (BCNPs) and iron mineral nanoparticles (IMNPs), such as ferrihydrite nanoparticles (FHNPs), magnetite nanoparticles (MTNPs), and goethite nanoparticles (GTNPs), are often combined and used in soil remediation. However, the stability and interaction of nanoparticles under various environmental conditions have not been investigated previously. In this study, settling experiments, a semi-empirical model, the Derjaguin–Landau–Verwey–Overbeek (DLVO) theory, scanning electron microscopy (SEM) observations, and quantum chemical calculations were used to study the interaction and heteroaggregation of BCNPs and IMNPs. Settling of BCNPs-FHNPs and BCNPs-GTNPs was stable at neutral and alkaline pH (relative concentration of unsettled nanoparticles Cres’ = 0.679–0.824), whereas fast settling of BCNPs-IMNPs was observed at acidic pH (Cres’ = 0.104–0.628). By contrast, BCNPs-MTNPs consistently showed moderate settling regardless of the mass of magnetite at all pH (Cres’ = 0.423–0.673). Both humic acid (HA, 10 mg L−1) and ionic strength (IS, 10 and 100 mM) facilitated the settling of BCNPs-FHNPs and BCNPs-MTNPs systems, whereas the settling of BCNPs-GTNPs was sensitive only to IS. Fulvic acid (10 mg L−1) had a general stabilizing effect on the BCNPs-IMNPs systems. The results of SEM and quantum chemical calculations suggested that the interaction between BCNPs and FHNPs (-2755.58 kJ mol−1) was stronger than that between BCNPs and GTNPs (−1706.23 kJ mol−1) or MTNPs (−1676.73 kJ mol−1). The enhancement of heteroaggregation between BCNPs and IMNPs under unfavorable conditions (acidic pH, HA, and IS) was regulated by the strength of the interaction. Therefore, the enhancement of heteroaggregation of BCNPs-FHNPs was greater than that of BCNPs-MTNPs. In the BCNPs-GTNPs system, the high concentration and elongated structure of GTNPs may contribute greatly to heteroaggregation and settling with small interactions. Our results highlight the influence of pH, IS, and HA on the interaction between BCNPs and IMNPs. These results will be helpful in the application of BCNPs and IMNPs for soil remediation. Graphical Abstract

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Quantum chemical studies on chelation in nano-bio conjugate between ZnO nanoparticles and cellular energy carrier molecules

Cited by 3 publications

References 49 publications

Experimental and ab initio studies of Co-doped ZnO nanophotocatalyst thin films for dye mineralization

Experimental and ab initio studies of Co-doped ZnO nanophotocatalyst thin films for dye mineralization

Surface specific adsorption of glucose to ZnO

Stability and interaction of biochar and iron mineral nanoparticles: effect of pH, ionic strength, and dissolved organic matter

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