Our calculations showed that the change in the orientation of Et groups in the porphyrin/(R)-CSA supramolecules (conformers 1-3, Figure ) does not have a significant influence on the ECD spectra, shifting the absorption bands by only 1-3 nm (Figures 8 and S13-14 and Tables ), which agrees well with the previous study. Intensities varied to a greater extent of up to 2-3 times. and). However, for the conformers 4-7 in dichloromethane (Figures and and Table ) we observed drastic changes in the calculated ECD spectra depending on the orientation of Et groups. A more detailed study showed that when significant changes in the ECD spectra were observed, the reorganization of Et group positions was accompanied by a change in the location of the guest molecules and in the macrocycle distortion (Figure and Table ). This observation is consistent with the wellknown dependency of ECD spectra on the macrocycle conformation. Furthermore, it also agrees with previous observations by Nagai et al. that alkyl residues can cause changes in the ECD spectra. Even though the Et groups do not cause electronic influence on HOMOs and LUMOs, they still affect a supramolecule's geometry via corresponding steric interactions, especially in such highly substituted porphyrins. Similar results were obtained for calculations in chloroform as a solvent (see Figures and Tables and). Simulated vs. experimental spectra. Summarizing, the ECD spectra in dichloromethane and chloroform were simulated (Figures and). The simulated spectra are in good agreement with the experimental results with absorption energy deviation in the range of 20-30 nm, which is an average deviation for simulated ECD spectra. Figure . Average weighed ECD spectra of porphyrin/(R)-CSA complex and major conformers C, 1 and 2 (see Figure ) in dichloromethane.