Table 2 GRPs of the studied compounds (BDTR and BDTD1-BDTD7).

From: Tuning peripheral acceptors in pyran core functional materials to boost photovoltaic efficiency

Compounds

IP

EA

X

ƞ

μ

ω

σ

ΔNmax

BDTR

5.681

3.526

4.603

1.077

-4.603

9.833

0.464

4.271

BDTD1

5.561

3.311

4.436

1.125

-4.436

8.745

0.444

3.943

BDTD2

5.583

3.340

4.461

1.121

-4.461

8.874

0.445

3.977

BDTD3

5.614

3.426

4.520

1.094

-4.52

9.337

0.457

4.131

BDTD4

5.719

3.53

4.624

1.094

-4.624

9.769

0.456

4.224

BDTD5

5.732

3.602

4.667

1.065

-4.667

10.22

0.469

4.382

BDTD6

5.663

3.486

4.574

1.088

-4.574

9.612

0.459

4.202

BDTD7

5.731

3.56

4.645

1.085

-4.645

9.940

0.460

4.279

  1. Units in eV. Global softness (σ) in eV− 1.