REACTIVITY AND ELECTRONIC MODULATION IN SURFACE-FUNCTIONALIZED CARBON DOTS: A DFT STUDY TOWARD NITRIC OXIDE RELEASE

Henrique Rodrigues Souza Silva; Orisson Gomes; Augusto Batagin Neto; Paulo Noronha Lisboa Filho

Todos os Trabalhos

Trabalho

Título do Trabalho

REACTIVITY AND ELECTRONIC MODULATION IN SURFACE-FUNCTIONALIZED CARBON DOTS: A DFT STUDY TOWARD NITRIC OXIDE RELEASE

Autores

Henrique Rodrigues Souza Silva
Orisson Gomes
Augusto Batagin Neto
Paulo Noronha Lisboa Filho

Modalidade

Pôster - resumo

Área temática

Materiais e biomateriais

Data de Publicação

27/05/2026

País da Publicação

Brasil

Idioma da Publicação

pt-BR

Página do Trabalho

https://www.even3.com.br/anais/workshop-do-ineo-2026/1462535-reactivity-and-electronic-modulation-in-surface-functionalized-carbon-dots--a-dft-study-toward-nitric-oxide-rele

ISBN

978-65-272-2467-9

Palavras-Chave

Carbon Dots; Nitric Oxide Release; Density Functional Theory; Chemical Reactivity; Protonation Effects; Electronic Structure.

Resumo

Carbon Dots (CDs) are carbon-based nanomaterials that have attracted considerable attention due to their tunable electronic structure, chemical versatility, high water solubility, and promising performance in biomedical applications [1]. Among their potential uses, functionalized CDs have been explored as platforms for nitric oxide (NO) release, a reactive radical species capable of inducing tumor cell apoptosis through oxidative and nitrosative stress pathways [2]. The efficiency of NO delivery systems is closely related to the intrinsic reactivity of the nanostructure, surface termination, and environmental conditions such as pH, which directly influence protonation states and interaction mechanisms [3]. In this work, Density Functional Theory (DFT)-based calculations were performed to investigate CD model systems bearing distinct surface terminations and functionalized with triphenylphosphonium (TPP) and cysteine-based ligands. The study comprises a comprehensive analysis of local and global reactivity descriptors, frontier molecular orbitals (HOMO–LUMO), protonation-dependent reactivity behavior, and NO-adduct formation propensity. For the most reactive functionalized system, detailed electronic and optical characterizations were carried out, including electronic density distribution, projected density of states (PDOS), electrostatic potential (ESP) maps, and simulated UV–Vis absorption spectra. The results demonstrate that surface termination significantly modulates the local reactivity profile and influences the efficiency of functionalization. Furthermore, the selected functionalized CD exhibits distinct electronic structure features, with modifications in orbital distribution and density of states that impact charge localization and potential interaction sites. Protonation effects were found to preserve the preferential reactivity toward the NO moiety and the releasing group, maintaining the electronic characteristics associated with radical formation. Overall, the findings provide a consistent theoretical framework for understanding how surface chemistry and electronic structure govern reactivity and functional performance in CD-based nanoplatforms designed for controlled NO delivery. References: [1] Henna, T. K., & Pramod, K. (2020). Graphene quantum dots redefine nanobiomedicine. Materials Science and Engineering: C, 110, 110651. https://doi.org/10.1016/j.msec.2020.110651 [2] Xu, J., Zeng, F., Wu, H., Hu, C., Yu, C., & Wu, S. (2014). Preparation of a Mitochondria-targeted and NO-Releasing Nanoplatform and its Enhanced Pro-Apoptotic Effect on Cancer Cells. Small, 10(18), 3750–3760. https://doi.org/10.1002/smll.201400437 [3] Orth, E. S., Ferreira, J. G. L., Fonsaca, J. E. S., Blaskievicz, S. F., Domingues, S. H., Dasgupta, A., Terrones, M., & Zarbin, A. J. G. (2016). pKa determination of graphene-like materials: Validating chemical functionalization. Journal of Colloid and Interface Science, 467, 239–244. https://doi.org/10.1016/j.jcis.2016.01.013 Acknowledgements: This research benefited from computational resources provided by the Center for Scientific Computing (NCC/Grid-UNESP) of São Paulo State University (UNESP). The authors gratefully acknowledge the Coordination for the Improvement of Higher Education Personnel (CAPES – Proc: 88887.105351/2025-00) and FAPESP (process nº 2025/09784-1) for financial support and for the scholarship granted. The authors also acknowledge INEO for the organization of the event and for the logistical and financial support provided. This work was further supported by FAPESP (process nº 2025/27044-5) and CNPq (process nº 408449/2024-1).

Título do Evento: Workshop do INEO 2026
Cidade do Evento: Nazaré Paulista
Título dos Anais do Evento: Anais do Workshop do INEO 2026
Nome da Editora: Even3
Meio de Divulgação: Meio Digital

Como citar

SILVA, Henrique Rodrigues Souza et al.. REACTIVITY AND ELECTRONIC MODULATION IN SURFACE-FUNCTIONALIZED CARBON DOTS: A DFT STUDY TOWARD NITRIC OXIDE RELEASE.. In: Anais do Workshop do INEO 2026. Anais...Nazaré Paulista(SP) Hotel Estância Atibainha, 2026. Disponível em: https//www.even3.com.br/anais/workshop-do-ineo-2026/1462535-REACTIVITY-AND-ELECTRONIC-MODULATION-IN-SURFACE-FUNCTIONALIZED-CARBON-DOTS--A-DFT-STUDY-TOWARD-NITRIC-OXIDE-RELE. Acesso em: 10/08/2026