Table 1 HOMO/LUMO energies and band gaps of entitled compounds.

From: Theoretical designing of non-fullerene derived organic heterocyclic compounds with enhanced nonlinear optical amplitude: a DFT based prediction

Compounds

EHOMO

ELUMO

Egap

TPBR1

− 6.444

− 2.832

3.612

TPBD2

− 5.242

− 2.482

2.760

TPBD3

− 5.245

− 2.928

2.317

TPBD4

− 5.229

− 2.274

2.955

TPBD5

− 5.233

− 2.238

2.995

TPBD6

− 5.240

− 2.873

2.367

  1. Units in eV; Egap = ELUMO − EHOMO.
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