| 1a | 1b | 6a | 6b | AE- active ester |
EHOMO | −0.21868 | −0.21749 | −0.23256 | −0.23145 | −0.21414 |
ELUMO | −0.06676 | −0.06226 | −0.11373 | −0.11158 | −0.06424 |
ΔEL−H | 0.15192 | 0.15523 | 0.11883 | 0.11987 | 0.1505 |