DFT studies were performed to evaluate the chemotherapeutic potential of g-C₃N₄ as a drug carrier for carboplatin in cancer treatment. The optimized, electronic and excited-state characteristics of g-C₃N₄, carboplatin, and g-C₃N₄-carboplatin-complex were determined to evaluate the targeted drug delivery ability of g-C₃N₄. The E_ad values of g-C₃N₄-carboplatin-complex for the gas phase is −1.39 eV and in the water phase is −0.52 eV. The non-covalent-interaction (NCI) plot revealed that weak forces of interaction are present between g-C₃N₄ and carboplatin. These weak forces of interactions are responsible for an obvious offloading of the drug from g-C₃N₄ carrier at its targeted site. Through frontier molecular orbital analysis it was evaluated that during excitation carboplatin behaves as HOMO and delivers the charge towards the LUMO i.e. g-C₃N₄. Charge-decomposition-analysis (CDA) was also performed to further support the charge transfer process which interprets the maximum overlap between the orbitals of the carboplatin and g-C₃N₄. In the gas phase, the λ_max of g-C₃N₄- carboplatin-complex is red-shifted by 74 nm. While in the aqueous phase the λ_max is blue-shifted. These theoretically obtained spectra are also in good consistency with that of experimental spectra. The PET (photo-induced electron-transfer) process, as well as electron–hole-theory, were also performed for the graphical elucidation of different excited-states. The photo-induced-electron-transfer (PET) process interprets that upon interaction quenching in fluorescence takes place. Furthermore, g-C₃N₄ with cationic (+1) and anionic (−1) charge-state (g-C₃N₄^+1/−1) represented negligible distortion in structure and forms stable-complexes with carboplatin. All the observed results confirmed that g-C₃N₄ possesses significant chemo-therapeutic potential as a drug carrier for carboplatin in cancer treatment. This theoretical work will also stimulate the concern of researchers for further exploration of other 2D nanomaterials for drug-delivery applications.

进行了DFT研究，以评估gC ₃ N ₄作为卡铂在癌症治疗中的药物载体的化学治疗潜力。确定了gC ₃ N ₄，卡铂和gC ₃ N _4-卡铂复合物的最佳电子和激发态特性，以评估gC ₃ N ₄的靶向药物递送能力。gC ₃ N _4-卡铂络合物的气相的E _ad值为-1.39 eV，在水相中的E _ad值为-0.52 eV。非共价相互作用（NCI）图显示gC ₃之间存在弱相互作用N ₄和卡铂。这些弱的相互作用力导致药物从gC ₃ N ₄载体的目标部位明显转移。通过前沿的分子轨道分析，可以评估出在激发过程中，卡铂表现为HOMO，并向LUMO传递电荷，即gC ₃ N ₄。还进行了电荷分解分析（CDA），以进一步支持电荷转移过程，该过程解释了卡铂和gC ₃ N ₄轨道之间的最大重叠。在气相中，gC ₃ N _4的λmax-卡铂复合物红移了74 nm。在水相中，_λmax发生蓝移。这些理论上获得的光谱也与实验光谱具有良好的一致性。为了进行不同激发态的图解说明，还进行了PET（光致电子转移）过程以及电子-空穴理论。光致电子转移（PET）过程解释为在相互作用时发生荧光猝灭。此外，GC ₃ Ñ ₄与阳离子（1）和阴离子（-1）电荷状态（GC ₃ Ñ ₄ ^{+ 1 / -1}）表示的结构和形成稳定的复合物用卡铂可忽略的失真。所有观察到的结果证实了gC₃ N ₄具有作为卡铂在癌症治疗中的药物载体的显着化学治疗潜力。这项理论工作还将激发研究人员对进一步研究其他2D纳米材料用于药物递送应用的关注。