A combination of experimental and theoretical results was used for the structural characterization of Carbon dots (Cdots). The synthesis of the Cdots was performed using glucose as a precursor and via the microwave method (“bottom-up” route) as a simple and environmentally friendly method. The experimental data obtained by UV–visible, fluorescence, IR and solution-state NMR spectroscopy techniques were correlated with density functional theory calculations results. Particularly, the results obtained by solution-state NMR spectroscopy suggested Cdots structures of Polymer dots (PDs) and/or polymer Carbon dots (PCDs) kind. PDs are characterized by being formed only of polymer structures and PCDs by being formed of a small carbonized core surrounded by polymer structures. Calculations allow us to predict the UV–visible absorption and IR spectra behavior of the species detected by the NMR technique, and propose a structure that can explain the experimentally observed features and infer the presence or absence of a carbon core in the proposed structures. Density of states curves were used to analyze and interpret the theoretical spectra peaks. Additionally, a calculation of the IR spectra for the models proposed, was performed. The complement of experimental and theoretical results represents a useful tool for the structural characterization of Cdots.

结合实验和理论结果用于碳点 (Cdots) 的结构表征。Cdots 的合成使用葡萄糖作为前体并通过微波法（“自下而上”路线）作为一种简单且环保的方法进行。通过紫外-可见光、荧光、红外和溶液态核磁共振光谱技术获得的实验数据与密度泛函理论计算结果相关。特别地，通过溶液态核磁共振光谱获得的结果表明聚合物点 (PD) 和/或聚合物碳点 (PCD) 类型的 Cdots 结构。PDs 的特征是仅由聚合物结构形成，而 PCDs 则由被聚合物结构包围的小的碳化核形成。计算使我们能够预测 NMR 技术检测到的物质的紫外-可见吸收和红外光谱行为，并提出一种结构，可以解释实验观察到的特征并推断所提出的结构中碳核的存在或不存在。态密度曲线用于分析和解释理论谱峰。此外，还计算了建议模型的 IR 光谱。实验和理论结果的补充代表了 Cdots 结构表征的有用工具。态密度曲线用于分析和解释理论谱峰。此外，还计算了建议模型的 IR 光谱。实验和理论结果的补充代表了 Cdots 结构表征的有用工具。态密度曲线用于分析和解释理论谱峰。此外，还计算了建议模型的 IR 光谱。实验和理论结果的补充代表了 Cdots 结构表征的有用工具。