2.4.2. Molecular Electrostatic Potential Surface (MEPS)

The molecular structures of ARI and CCF were extracted from their crystal structures. Full geometry optimization and wave functions were performed by density function theory (DFT) using the B3LYP hybrid functional with 6-311G(d) basis set in the Gaussian 09 software. MEPS was mapped on the 0.001 a.u. electron density isosurface and analyzed by the Multiwfn program [27] and VWD program [28].
