Effect of Solvents on the Electronic Properties of Fullerene Based Systems:Molecular Modelling

[摘要] Density functional theory (DFT) was utilized as a backup for the experimental study. Solvent effects on themolecular structure and electronic properties of fullerene C60 and its derivatives were estimated by performing theDFT with B3LYP/3-21G** calculations using the polarized continuum model (PCM) developed by Tomasi. Overall,different forms of quantum-chemistry were used based on performed calculations, including dipole moments (totaldipole moment, X, Y, and Z components) and finally, orbital energies, EHOMO, ELUMO; HL gap (gap betweenEHOMO and ELUMO).

[关键词] Computational methods;Fullerene;Solubility;DFT;polarized continuum model;Molecular modeling;Electronic properties