DFT studies of the structural, chemical descriptors and nonlinear optical properties of the drug dihydroartemisinin functionalized on C60 fullerene

Impact of doping on the optoelectronic, electronic and nonlinear optical properties and on the reactivity of photochromic polymers containing styrylquinoline fragments: Hartree-Fock and DFT study

“…3 for monomers M1, M2 and M3. According to D. Fouejio et al [43] , this shows that the stability points on the potential energy surfaces are local minima and therefore our studied monomers are stables. The IR and Raman spectra of doped monomers M4 and M5 can be found in the supplementary material (S): Fig.…”

“…Indeed, the fundamental gap connects the ionization potential and the electron affinity and is defined by and is also linked to the chemical hardness by the relation . Thus, in terms of electronic transition, the fundamental gap is well suited to describe the reactivity of a molecular system [43] . As shown in Table 5 , doping reduces the fundamental gap.…”

Structural, electronic and nonlinear optical properties, reactivity and solubility of the drug dihydroartemisinin functionalized on the carbon nanotube

“…The same is true for the 2fCNT2 and 2fCNT1 configurations. Furthermore, compared to fullerene C 60 , functionalized CNT are more soluble in water than functionalized fullerene [ 25 ].…”

“…(3) , connects the ionization potential (IP) and the electron affinity (EA) and is also related to the chemical hardness ( η ) by the relation . Therefore, in terms of electronic transition, the fundamental gap is well suited to describe the reactivity of a compound [ 25 ]. As can be seen in Table 3 , just like for the energy gap, the functionalization of DHA on CNT reduces the fundamental gap which hardly depends on the calculation method.…”

“…Thus, it is urgent to seek targeted treatments with appropriate administration methods. To date, many theoretical and experimental studies have been carried out on the functionalization of antimalarial molecules on fullerene C 60 with fairly satisfactory results [ [22] , [23] , [24] , [25] ].…”