Revealing the incorporation of an NH2group into the edge of carbon dots for H2O2sensingviathe C–N⋯H hydrogen bond interaction

Putro, Permono Adi; Maddu, Akhiruddin; Hardhienata, Hendradi; Isnaeni, Isnaeni; Ahmad, Faozan; Dipojono, Hermawan Kresno

doi:10.1039/d2cp04097b

Cited by 3 publications

(1 citation statement)

References 128 publications

(187 reference statements)

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The DFT method is a reliable method that can be used to analyze the structure and properties of molecules 44,45 and materials 46,47 . All DFT calculations were performed using the Orca 5.0 program package 48,49 .…”

Section: Computational Detailsmentioning

confidence: 99%

Quantum mechanical assessment on the optical properties of capsanthin conformers

Putro,

Sakti,

Ahmad

et al. 2023

J Comput Chem

Self Cite

View full text Add to dashboard Cite

As optical properties, the ultraviolet–visible (UV–Vis) absorption spectra of capsanthin‐based red natural dye are a decisive parameter for their usage in various applications. Thus, accurately predicting the maximum UV–Vis wavelength () values is critical in designing dye‐conjugated material. Extensive metadynamics simulations were carried out to generate capsanthin conformers at various levels of the extended tight‐binding method. Benchmarking the time‐dependent density‐functional theory (TD‐DFT) methods help understand the results of a particular functional and allows a comparison between results obtained with different functional. The long‐range correction (LC) scheme in LC‐TD‐DFT‐D4/ωB97X/def2‐SVP has been found to reproduce the experimental and exhibited the effect of conformational changes to the calculated wavelengths. On the other hand, an inexpensive yet efficient LC‐TD‐DFTB method reproduced the experimental insensitive to conformational changes.

show abstract

Section: Computational Detailsmentioning

confidence: 99%

Quantum mechanical assessment on the optical properties of capsanthin conformers

Putro,

Sakti,

Ahmad

et al. 2023

J Comput Chem

Self Cite

View full text Add to dashboard Cite

show abstract

In situ one-pot synthesis of chitosan@ P,N-CPDs as a ratiometric scatter up-conversion sensor for α-lipoic acid

Abdella,

Hammad

2024

Microchemical Journal

View full text Add to dashboard Cite

A comprehensive model of nitrogen-free ordered carbon quantum dots

et al. 2023

View full text Add to dashboard Cite

We propose and demonstrate a novel range of models to accurately determine the optical properties of nitrogen-free carbon quantum dots (CQDs) with ordered graphene layered structures. We confirm the results of our models against the full range of experimental results for CQDs available from an extensive review of the literature. The models can be equally applied to CQDs with varied sizes and with different oxygen contents in the basal planes of the constituent graphenic sheets. We demonstrate that the experimentally observed blue fluorescent emission of nitrogen-free CQDs can be associated with either small oxidised areas on the periphery of the graphenic sheets, or with sub-nanometre non-functionalised islands of sp2-hybridised carbon with high symmetry confined in the centres of oxidised graphene sheets. Larger and/or less symmetric non-functionalised regions in the centre of functionalised graphene sheet are found to be sources of green and even red fluorescent emission from nitrogen-free CQDs. We also demonstrate an approach to simplify the modelling of the discussed sp2-islands by substitution with equivalent strained polycyclic aromatic hydrocarbons. Additionally, we show that the bandgaps (and photoluminescence) of CQDs are not dependent on either out-of-plane corrugation of the graphene sheet or the spacing between sp2-islands. Advantageously, our proposed models show that there is no need to involve light-emitting polycyclic aromatic molecules (nanographenes) with arbitrary structures grafted to the particle periphery to explain the plethora of optical phenomena observed for CQDs across the full range of experimental works.

show abstract

Revealing the incorporation of an NH₂group into the edge of carbon dots for H₂O₂sensingviathe C–N⋯H hydrogen bond interaction

Abstract: We investigated hydrogen peroxide (H2O2 ) sensing on NH2-functionalized carbon dots (Cdots) at three different -NH2 positions, and the N atom is role-playing as an active site using a quantum...

Cited by 3 publications

References 128 publications

Quantum mechanical assessment on the optical properties of capsanthin conformers

Quantum mechanical assessment on the optical properties of capsanthin conformers

In situ one-pot synthesis of chitosan@ P,N-CPDs as a ratiometric scatter up-conversion sensor for α-lipoic acid

A comprehensive model of nitrogen-free ordered carbon quantum dots

Contact Info

Product

Resources

About