This work was made using the density functional theory (DFT) computational method, applying it to a graphene-doped theoretical structure with iron atoms, studied as an isolated molecular system in aqueous medium, using the functional GGA PW91, under Material Studio computational platform, to get the chemical reactivity properties of graphene doped with iron (called Fe-G) that can provide knowledge of binding of biomolecules such as peptides, enzymes, and lipids. We present some electrochemistry properties such electron affinity (EA) and ionization potential (IP). The chemical reactivity was characterized by global indicators such as, chemical potential, chemical hardness, and chemical electrophilicity index. In order to find the zones most prone to nucleophilic, electrophilic, and radical attacks, the calculation of the HOMO-LUMO boundary orbital was carried out, and the corresponding energies were obtained. Local reactivity was studied by using local selectivity descriptors such as Fukui indices.

Graphical Abstract

这项工作是使用密度泛函理论（DFT）计算方法完成的，将其应用于含铁原子的石墨烯掺杂的理论结构，并在Material Studio计算平台下使用功能性GGA PW91在水性介质中作为孤立的分子系统进行了研究，获得掺杂铁的石墨烯（称为Fe-G）的化学反应性，可以提供与生物分子（如肽，酶和脂质）结合的知识。我们介绍了一些电化学性质，如电子亲和力（EA）和电离势（IP）。化学反应性通过诸如化学势，化学硬度和化学亲电性指数之类的整体指标来表征。为了找到最容易发生亲核，亲电和自由基攻击的区域，进行了HOMO-LUMO边界轨道的计算，并获得了相应的能量。通过使用局部选择性描述符（例如Fukui指数）研究了局部反应性。

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