Revealing the incorporation of an NH 2 group into the edge of carbon dots for H 2 O 2 sensing via the C-N⋯H hydrogen bond interaction

• Published in: Physical chemistry chemical physics : PCCP 2023-01, Vol.25 (3), p.2606-2617
• Main Authors: Putro, Permono Adi, Maddu, Akhiruddin, Hardhienata, Hendradi, Isnaeni, Isnaeni, Ahmad, Faozan, Dipojono, Hermawan Kresno
• Format: Article
• Language: English
• ISSN: 1463-9076; 1463-9084
• DOI: 10.1039/D2CP04097B

We investigated hydrogen peroxide (H O ) sensing on NH -functionalized carbon dots (Cdots) for three different -NH positions, and the N atom was found to be the active site using a quantum computational approach. B3LYP and 6-31G(d,p) were used for density functional theory (DFT) ground state calculations, whereas CAM-B3LYP and the same basis set were used in time-dependent density functional theory (TD-DFT) excited state calculations. Structural optimization showed that the H O is chemisorbed on 1-sim a C-N⋯H hydrogen bond interaction with an adsorption energy of -10.61 kcal mol . Mulliken atomic charge distributions and electrostatic potential (ESP) analysis were both used to determine reactivity of the molecules at the atomic level. For in-depth analysis of the ground states, we utilized Frontier molecular orbital (FMO) theory, quantum theory of atoms in molecules (QTAIM), and non-covalent interaction (NCI) index analysis. In addition, we also present UV-vis absorption spectra and charge transfer lengths to understand the mechanism of H O sensing in excited states. Based on the molecular and electronic properties of the NH -Cdots, it was shown that 1-sim is a potential candidate for use as an electrochemical sensor for H O sensing. Whereas 3-sim is believed to be a potential candidate for use as an optical sensor of H O based on the UV-vis characteristics photoinduced charge transfer.