Jadoon Tabish, Mahmood Tariq, Ayub Khurshid
Department of Chemistry, COMSATS University Abbottabad Campus, 22060, Pakistan.
Department of Chemistry, COMSATS University Abbottabad Campus, 22060, Pakistan.
J Mol Graph Model. 2021 Mar;103:107824. doi: 10.1016/j.jmgm.2020.107824. Epub 2020 Dec 11.
Silver-graphene quantum dots are promising electrochemical sensors due to their unique electronic properties. Herein, we report the comprehensive DFT study to explore the electronic properties of silver cluster (Ag) decorated coronene as model for silver graphene quantum dots. The current study aims to investigate the sensing ability of silver-coronene complex for non-enzymatic electrochemical detection of glucose & HO. The stability of the complexes of analytes with silver decorated coronene is supported by their greater interaction energies (-36.7 to -44.9 kcal mol) NBO charge analysis and charge decomposition analysis (CDA) reveal donor-acceptor charge transfer interactions in the complexes. Frontier molecular orbital analysis illustrates that charge is transferred from analytes to silver decorated coronene during excitation from HOMO to LUMO. The Uv-visible results show that λ is red shifted during interactions of analytes with silver decorated coronene. The NCI analysis illustrates the strong non-covalent (M … O) and unusual M … H-O interactions in the complexes. The precedent sensing performance of Ag-coronene might be attributed to the synergistic effect of both silver clusters and coronene in the composite. The evaluated results validate the excellent sensing ability of silver-graphene quantum dots for the detection of glucose & HO. The outcome of the current study and its prospects will open the avenue for the rational development of smart sensors.
银石墨烯量子点因其独特的电子性质而成为有前景的电化学传感器。在此，我们报告了一项全面的密度泛函理论（DFT）研究，以探索银团簇（Ag）修饰的并五苯作为银石墨烯量子点模型的电子性质。当前的研究旨在研究银 - 并五苯复合物对葡萄糖和过氧化氢进行非酶电化学检测的传感能力。分析物与银修饰并五苯形成的复合物的稳定性由它们更大的相互作用能（-36.7至-44.9千卡/摩尔）所支持，自然键轨道（NBO）电荷分析和电荷分解分析（CDA）揭示了复合物中的供体 - 受体电荷转移相互作用。前沿分子轨道分析表明，在从最高占据分子轨道（HOMO）激发到最低未占据分子轨道（LUMO）的过程中，电荷从分析物转移到银修饰的并五苯。紫外 - 可见光谱结果表明，在分析物与银修饰并五苯相互作用期间，波长发生红移。非共价相互作用（NCI）分析表明复合物中存在强非共价（M…O）和异常的M…H - O相互作用。Ag - 并五苯先前的传感性能可能归因于复合材料中银团簇和并五苯的协同效应。评估结果验证了银石墨烯量子点对葡萄糖和过氧化氢检测具有出色的传感能力。当前研究的结果及其前景将为智能传感器的合理开发开辟道路。
