a Calculated (M062X/6-311++G(d,p)/SCRF=1,4-dioxane) orbitals corresponding to the ECD transitions observed for 5 and 6. The occupied orbital is shown with orange/purple phases, and the unoccupied with red/blue phases. Full details on the TDDFT ECD calculation can be obtained from a digital repository by following the resolvers: 5 10042/24704, 6 10042/24705.bThe excited states arise from excitations from several molecular orbitals. For example, in 6 the 272nm band is only approximately 73→77. The full list is 70 →77 (0.13139), 72 → 77 (0.17252), 73 → 77 (0.51311), 74 → 77 (0.28794), 76 → 78 (0.16035). For full details, see the outputs available in the digital repository entries. |