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

Density functional theory (DFT) calculations of the antimalarial drug dihydroartemisinin (DHA) functionalized on the carbon nanotube (CNT) were carried out in gas phase and in solution to investigate the role of fCNTs as a nanovector for the targeted delivery of the DHA drug and to predict their chemical descriptors and electronic and nonlinear optical (NLO) properties. The results of the geometric optimization indicate that the functionalization does not change the molecular structure of DHA. Based on our findings of binding and solvation energies, two energetically stable configurations were identified in 1st (fCNT1-2) and 2nd (2fCNT1-2) functionalization. For these stable configurations, the energy gap value goes from 1.52 eV for the (5,5) single wall pristine CNT to 1.27 eV for the 1st functionalization and to 1.06 eV for the 2nd functionalization regardless of the considered media; which gives these nanostructures excellent semiconductor properties. Findings from global reactivity descriptors show that the reactivity of the functionalized CNT is strongly improved in solvent media and that the stability of DHA decreases while its reactivity increases during the functionalization. Thus, the fundamental gap (Ef) in gas phase decreases from 3.65 eV for the virgin CNT to 3.30 eV for fCNT2 and to 3.02 eV for 2fCNT2. On the contrary, in water Ef goes from 1.20 eV for the virgin CNT to 0.95 eV for fCNT2 and to 0.74 eV for 2fCNT2; demonstrating an improvement in the reactivity of our fCNTs as nanovectors for targeted delivery of DHA drug. Finally, our findings show that these nanostructures may also have good NLO properties and can be promising materials for NLO applications

Ab-initio and density functional theory (DFT) computational study of the effect of fluorine on the electronic, optical, thermodynamic, hole and electron transport properties of the circumanthracene molecule

In this paper, a systematic study of the electronic, optical, thermodynamic, optoelectronic, and nonlinear optical properties with RHF, B3LYP, wB97XD and BPBE methods using the cc-pVDZ basis set have been described to investigate the influence of fluorine (F) atom, which is an electron donor, on the circumanthracene (C40H16). Global reactivity descriptors, hole and electron transport properties were also calculated and compared with other studies on the same molecule. DFT/B3LYP results show that the undoped C40H16 molecule (Egap = 2.135 eV) and its fluorine-doped derivatives (C40F16 and C40H10F6) are semiconducting materials. However, doping the C40H16 molecule with the fluorine atom, partially or totally, favors the creation of a strong donor-acceptor system by considerably reducing its energy gap (Egap). The energy gap values of molecules doped using DFT/B3LYP method are 2.020 eV and 2.081 eV for the C40F16 and C40H10F6 molecules, respectively. These gap energies are below 3 eV, which favours the electronic properties of these molecules. They can be used to design organic solar cells. The nonlinear optical parameters were calculated and compared with those of urea. The values of βmol and μ calculated for C40F16 and C40H10F6 are higher than those of urea; this shows that these two materials have good nonlinear optical properties and therefore, are very good candidates for the design of optoelectronics and photonics devices. Futhermore, our results show that the perfluorination effect on the circumanthracene molecule increases the hole and electron reorganization energies, the vertical and adiabatic electron affinities and ionization energies, the optoelectronic and nonlinear optical properties, the transition excitation energy and the reactivity indices. The reorganization energies values suggest that these materials have promising transport properties. The natural bond orbital (NBO) analysis was also performed to determine the stability energy and charge delocalization in molecules. The theoretical results of the compounds studied in our work are in agreement with the experimental results. This confirms their molecular structures