Table 3 Computational estimates of the HOMO (EH) and LUMO (EL) potentials of (EDOT-Ber+-EDOT)n isomers in acetonitrile using the B3LYP/6-31G(d) functional.

From: Computational analysis and experimental verification of donor–acceptor behaviour of berberine, and its co-oligomers and co-polymers with ethylenedıoxythıophene

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

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