TY - JOUR
T1 - Quantum mechanical study of chemical reactivity of graphene doped with iron in aqueous medium for applications in biomedicine
AU - López-Chávez, Ernesto
AU - Garcia-Quiroz, Alberto
AU - Peña-Castañeda, Yesica A.
AU - Díaz-Góngora, José A.I.
AU - de Landa Castillo-Alvarado, Fray
N1 - Publisher Copyright:
© 2019, Springer Nature B.V.
PY - 2019/11/1
Y1 - 2019/11/1
N2 - 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. [Figure not available: see fulltext.].
AB - 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. [Figure not available: see fulltext.].
KW - Biomedical relevance
KW - Biomolecules
KW - Density functional theory
KW - Graphene properties
KW - Interaction graphene-biomolecule
KW - Modeling and simulation
KW - Reactivity
UR - http://www.scopus.com/inward/record.url?scp=85075535687&partnerID=8YFLogxK
U2 - 10.1007/s11051-019-4687-y
DO - 10.1007/s11051-019-4687-y
M3 - Artículo
AN - SCOPUS:85075535687
SN - 1388-0764
VL - 21
JO - Journal of Nanoparticle Research
JF - Journal of Nanoparticle Research
IS - 11
M1 - 253
ER -