Table 4 Computational estimates of the total energy and dipole moments of EDOT-Ber+-EDOT) isomers A, B and C 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

Isomer

Etotal/Hartree

Etotal/eV

Dipole moment/D

A

0.0256

0.70

2.55

B

0.0071

0.19

9.15

C

0

0

3.57

  1. Isomer C is taken as the energy zero.
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