Thermodynamics and kinetics of early stages of carbon dot formation: a case of citric acid and ethylenediamine reaction

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dc.contributor.authorPykal, Martin
dc.contributor.authorNociarová, Jela
dc.contributor.authorŘeha, David
dc.contributor.authorFilo, Juraj
dc.contributor.authorŠebela, Marek
dc.contributor.authorZajíček, Petr
dc.contributor.authorPaloncýová, Markéta
dc.contributor.authorOlla, Chiara
dc.contributor.authorMocci, Francesca
dc.contributor.authorCappai, Antonio
dc.contributor.authorCarbonaro, Carlo Maria
dc.contributor.authorBaďura, Zdeněk
dc.contributor.authorZdražil, Lukáš
dc.contributor.authorZbořil, Radek
dc.contributor.authorRogach, Andrey L.
dc.contributor.authorMedveď, Miroslav
dc.contributor.authorOtyepka, Michal
dc.date.accessioned2026-03-20T12:25:24Z
dc.date.available2026-03-20T12:25:24Z
dc.date.issued2025
dc.descriptionIn: Nanoscale. Cambridge : The Royal Society of Chemistry, 2025. ISSN 2040-3364. Vol. 17, no. 13 (2025), pp. 7780-7789.
dc.description.abstractOwing to their extraordinary photophysical properties, carbon dots (CDs) have found applications across various fields, including bioimaging, sensing, and environmental research. Despite huge application potential, the fabrication of CDs still lacks the desired control at the molecular level, and precise structural regulation towards property-tailored CDs remains elusive. The mechanistic details of nucleation, growth, and carbonization processes leading to CDs are still unknown, with key thermodynamic and kinetic parameters yet to be revealed. Herein, we performed quantum chemical calculations of explicitly micro-hydrated reaction systems to thoroughly explore the mechanism of a prototypical reaction of citric acid and ethylenediamine. The theoretical results showed activation barriers and thermodynamics along the reaction pathway, thus helping identify key heterocyclic intermediates and cyclization products. The cyclization and condensation reactions were further simulated via a reactive molecular dynamics protocol, suggesting potential growth scenarios and generating plausible structures for further exploration of the polymerization and carbonization processes. The theoretical calculations were cross-validated with NMR and MALDI-TOF measurements. The data obtained provide a comprehensive deterministic insight into the initial stages of CD formation, revealing new reaction intermediates and pathways, and rationally predicting the formation of specific structural arrangements of premature CDs. The presented deterministic approach represents an important step towards rational bottom-up design of these unique fluorescence systems.
dc.description.sponsorshipTAČR CZ.02.01.01/00/22_008/0004587 TECHSCALE: Technologie za hranicí nanosvěta Moravian-Silesian Region 00734/2023/RRC Experimental and theoretical studies of near-infrared-emitting and chiral carbon dot luminophores project APVV-20-0098 Svetlom riadené molekulové prepínanie VAIA 09I03-03-V04-00428 Early Stage Granty COST CA21101 COST Action - Confined molecular systems: from a new generation of materials to the stars (cosy) Ministerstvo školstva, mládeže a telovýchovy ČR 90254 e-INFRA CZ Ina CZ.10.03.01/00/22_003/0000048 REFRESH - Research Excellence For Region Sustainability and High-tech Industries HORIZON 101120397 Advanced photonic processes for novel solar energy harvesting technologies
dc.identifier.doihttps://doi.org/10.1039/d4nr04420g
dc.identifier.issn2040-3364
dc.identifier.issn2040-3372
dc.identifier.urihttps://repo.umb.sk/handle/123456789/1357
dc.language.isoen
dc.publisherThe Royal Society of Chemistry : Cambridge
dc.rightsCC BY Creative Commons Attribution 4.0. International
dc.rightsinfo:eu-repo/semantics/openAccess
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/
dc.subjectuhlíkové bodky
dc.subjectcarbon dots
dc.subjectmechanizmy
dc.subjecttermodynamika
dc.subjectthermodynamics
dc.subjectkinetika
dc.subjectkinetics
dc.titleThermodynamics and kinetics of early stages of carbon dot formation: a case of citric acid and ethylenediamine reaction
dc.typeArticle
dc.typeinfo:eu-repo/semantics/article

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