Table 3.

Computational estimates of the HOMO (E_H) and LUMO (E_L) potentials of (EDOT-Ber⁺-EDOT)_n isomers in acetonitrile using the B3LYP/6-31G(d) functional.

n	A			B			C
	EH	EL	Gap	EH	EL	Gap	EH	EL	Gap
1	− 7.845	− 5.047	2.798	− 5.774	− 2.596	3.178	− 5.808	− 2.699	3.109
2	− 5.534	− 2.932	2.602	− 5.259	− 2.654	2.605	− 5.314	− 2.772	2.542
3	− 5.516	− 2.953	2.563	− 5.218	− 2.655	2.563	− 5.319	− 2.800	2.519
4	− 5.512	− 2.991	2.521	− 5.194	2.665	2.529	− 5.323	− 2.818	2.505

Values are presented in eV and number of EDOT units either side of a berberine moiety is denoted by n.