Molecular species

Gas

Aqueous

Substituents

Notations

E_HOMO

E_LUMO

ΔE

E_HOMO

E_LUMO

ΔE

-H

PBT

−7.3891

−1.4268

5.9623

−7.4763

−1.4161

6.0602

-NH₂

PBT1

−6.9245

−1.3510

5.5735

−7.0732

−1.3879

5.6853

-CN

PBT2

−7.9124

−1.8554

6.0570

−7.7558

−1.6143

6.1415