A comprehensive theoretical analysis was conducted for macrocyclic motor 1 on the wB97xD/6-311++ G(d,p) IEPPCM (CH2Cl2 or CS2) level of theory (Figure ) in order to establish the energy landscape in the ground state, the different stabilities of isomeric states and their molecular structures, as well as the corresponding spectral signatures (see Supporting Information chapter 8 for details). As isomer AR-1 was obtained from the synthesis as one main product and then was found to convert irreversibly with light first into BR-1 and ultimately into C-and D-type isomers, AR-1 and BR-1 were also included in the energy scheme shown in Figure . However, once C-and D-type isomers are populated, light induced photoisomerizations and thermal atropisomerization reactions only lead to conversions between isomers CR-1, CT-1, DR-1, and DT-1. In the following we therefore focus on the latter four isomers and their properties.