Using density functional theory,noncovalent interactions and four mechanisms of covalent functionalization of capecitabine anticancer drug onto γ-Fe2O3 nanoparticles have been investigated.Quantum molecular descripto...Using density functional theory,noncovalent interactions and four mechanisms of covalent functionalization of capecitabine anticancer drug onto γ-Fe2O3 nanoparticles have been investigated.Quantum molecular descriptors of noncovalent configurations were studied.It was specified that binding of capecitabine onto γ-Fe2O3 nanoparticles is thermodynamically suitable.Hardness and the gap of energy between LUMO and HOMO of capecitabine are higher than the noncovalent configurations,showing the reactivity of capecitabine increases in the presence of γ-Fe2O3 nanoparticles.Capecitabine can bond to γ-Fe2O3 nanoparticles through OH（k1 mechanism）,NH（k2 mechanism）,CO（k3 mechanism） and F（k4 mechanism） groups.The activation energies,activation enthalpies and activation Gibbs free energies of these reactions were calculated.It was specified that the k1 and k2 mechanisms are under thermodynamic control and k3 and k4 under kinetic control.These results could be generalized to other similar drugs.展开更多
Nanocomposites of PAn-DBSA/γ-Fe 2O 3 with electrical and ferromagnetic behavior(σ= 2.18×10 -3-5.00×10 -5 S/cm, M s=3.7-16.6 m 2·A/kg, H c=8 805.2-9 133.1 A/m) were prepared by a chemical modification-...Nanocomposites of PAn-DBSA/γ-Fe 2O 3 with electrical and ferromagnetic behavior(σ= 2.18×10 -3-5.00×10 -5 S/cm, M s=3.7-16.6 m 2·A/kg, H c=8 805.2-9 133.1 A/m) were prepared by a chemical modification-redoping method in a neutral medium. The products were characterized by TEM, XRD, UV-Vis, four-probe method, and magnetometer. The results indicate that the electrical and magnetic properties of the nanocomposites strongly depend on γ-Fe 2O 3 content. With the increase of γ-Fe 2O 3 content, the electrical conductivity is decreased and saturation magnetization is increased.展开更多
文摘Using density functional theory,noncovalent interactions and four mechanisms of covalent functionalization of capecitabine anticancer drug onto γ-Fe2O3 nanoparticles have been investigated.Quantum molecular descriptors of noncovalent configurations were studied.It was specified that binding of capecitabine onto γ-Fe2O3 nanoparticles is thermodynamically suitable.Hardness and the gap of energy between LUMO and HOMO of capecitabine are higher than the noncovalent configurations,showing the reactivity of capecitabine increases in the presence of γ-Fe2O3 nanoparticles.Capecitabine can bond to γ-Fe2O3 nanoparticles through OH（k1 mechanism）,NH（k2 mechanism）,CO（k3 mechanism） and F（k4 mechanism） groups.The activation energies,activation enthalpies and activation Gibbs free energies of these reactions were calculated.It was specified that the k1 and k2 mechanisms are under thermodynamic control and k3 and k4 under kinetic control.These results could be generalized to other similar drugs.
文摘Nanocomposites of PAn-DBSA/γ-Fe 2O 3 with electrical and ferromagnetic behavior(σ= 2.18×10 -3-5.00×10 -5 S/cm, M s=3.7-16.6 m 2·A/kg, H c=8 805.2-9 133.1 A/m) were prepared by a chemical modification-redoping method in a neutral medium. The products were characterized by TEM, XRD, UV-Vis, four-probe method, and magnetometer. The results indicate that the electrical and magnetic properties of the nanocomposites strongly depend on γ-Fe 2O 3 content. With the increase of γ-Fe 2O 3 content, the electrical conductivity is decreased and saturation magnetization is increased.
