. 2022 Sep 1;87(18):12087–12095. doi: 10.1021/acs.joc.2c01169

Table 1. LUMO Orbital Energies in au, and Adiabatic Electron Affinities in kJ mol^–1, at CAM-B3LYP/def2TZVP Levels for Compounds 7a–d, 11b, 15c, and 17.

entry	starting material	yield (%)^a	LUMO^b	adiabatic electron affinities (EA)^b
1	7a	71	–0.0002	–6.55
2	7b	0	0.0156	4.05
3	7c	0	0.0101	9.80
4	7d	79	0.0007	–8.69
5	11b	47	–0.0012	–6.45
6	15c	81	–0.0219	–67.69
7	17	0	0.0076	–7.24

Observed isolated yields, see scheme 2–5.

Data calculated using CAM-B3LYP.

Table 1. LUMO Orbital Energies in au, and Adiabatic Electron Affinities in kJ mol–1, at CAM-B3LYP/def2TZVP Levels for Compounds 7a–d, 11b, 15c, and 17.