Evidence of cluster formation of croconic acid with Ag, Au and Cu cages, enhancement of electronic properties and Raman activity

Al‐Otaibi, Jamelah S.; Mary, Y. Sheena; Mary, Y. Shyma; Thomas, Renjith

doi:10.1016/j.saa.2021.120233

Cited by 31 publications

(8 citation statements)

References 53 publications

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“…It is worth noting that molecular size research could provide information while avoiding the impacts of external interferers, allowing for the identi cation and characterization of pure materials. The electrophilicity indices of all MCP-NTs are higher than that of MCP (11.4893 eV) and MCP-NT was considered as a stable complexpreferable for research in drug delivery [34]. MEP/ESP plots (Fig.…”

Section: Chemical and Electronic Propertiesmentioning

confidence: 99%

Solvent Dependency of Adsorption of Mercaptopurine on CC, AlN and BN Nanotubes and the Evaluation of Noncovalent Interactions

Al‐Otaibi

Mary²,

Mary³

et al. 2022

Preprint

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The performance of nanotubes (NT) of carbon (CC), aluminium-nitrogen (AlN) and boron-nitrogen (BN) as a sensor and nanocarrier for mercaptopurine (MCP) was investigated by means of theoretical approach. The calculated negative values of adsorption energy showed the interaction and adsorption of the drug. HOMO and LUMO distributions were only found on the NT counter portion of drug-nanotube not on MCP for AlN-NT and BN-NT while HOMO is over MCP and LUMO is over NT for CC-NT. The polarizability of MCP-NTs is greater than that of MCP. Raman wavenumbers of MCP are enhanced in NTs and hence NTs can act as a sensor for detection of MCP. Solvent dependency on adsorption behavior is also presented in the manuscript, where we found that AlN nanotube showed exceptionally high free energy of adsorption over other nanotubes in all solvent medium. Solvation free energies were also reported. Non covalent interaction scattered plot also showed significant inter molecular interaction between AlN nanotubes and the mercaptopurine when compared to other nanotubes under study.

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Section: Chemical and Electronic Propertiesmentioning

confidence: 99%

Solvent Dependency of Adsorption of Mercaptopurine on CC, AlN and BN Nanotubes and the Evaluation of Noncovalent Interactions

Al‐Otaibi

Mary²,

Mary³

et al. 2022

Preprint

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“…[10][11][12][13][14][15][16][17][18] The second mechanism is the chemical enhancement mechanism (CM) caused by the charge transfer between the metal or semiconductor material and the analytes. 19,20 Noble metal materials (e.g. Au, Ag and Cu) are frequently used as active substrates due to their localized surface plasmon resonance (LSPR) features.…”

Section: Introductionmentioning

confidence: 99%

“…10–18 The second mechanism is the chemical enhancement mechanism (CM) caused by the charge transfer between the metal or semiconductor material and the analytes. 19,20…”

Section: Introductionmentioning

confidence: 99%

Facile synthesis of Au@palladium oxide nano-sunflowers for ultrasensitive surface-enhanced Raman scattering analysis

Zhao

Liu

et al. 2022

New J. Chem.

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“…The frequencies of all systems are positive, indicating that the examined VLA-MC clusters studied occur naturally[44][45][46][47][48].…”

mentioning

confidence: 99%

DFT analysis of valproic acid adsorption onto Al12/B12-N12/P12 nanocages with solvent effects

Al‐Otaibi

Mary²,

Mary³

2022

J Mol Model

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Using density functional theory, the adsorption of valproic acid onto the surface of fullerene-like nanocages was investigated. Valproic acid interact the nanocages through the carboxylic group with energies of -144.14, -109.71, -105.22 and -84.96 kcal/mol. The FMOs energy levels were considerably altered upon adsorption, resulting in a reduction in energy gap and increase in electrical conductivity. This suggests that nanocages could be used as sensors as well as options for drug administration in biological systems. Solvation effects in water are also reported.

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Evidence of cluster formation of croconic acid with Ag, Au and Cu cages, enhancement of electronic properties and Raman activity

Cited by 31 publications

References 53 publications

Solvent Dependency of Adsorption of Mercaptopurine on CC, AlN and BN Nanotubes and the Evaluation of Noncovalent Interactions

Solvent Dependency of Adsorption of Mercaptopurine on CC, AlN and BN Nanotubes and the Evaluation of Noncovalent Interactions

Facile synthesis of Au@palladium oxide nano-sunflowers for ultrasensitive surface-enhanced Raman scattering analysis

DFT analysis of valproic acid adsorption onto Al12/B12-N12/P12 nanocages with solvent effects

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