*2.2. Theoretical Calculations*

The dipole moments and of polar µ p ⊥ and apolar µ a ⊥ parts of molecules were calculated for previously geometrically optimized systems using the Gaussian 16 software package [25]. Geometry optimization was performed by density functional theory (DFT) modeling. All calculations were performed using the B3LYP functional [26–29] with a 6-311+G(d,p) basis set [30,31] and the D3 version of Grimme's empirical dispersion with the original D3 damping function [32]. Systems were optimized with the default convergence procedures, with no Fermi broadening.
