Table 2 Listing the HOMO–LUMO energy levels of Compounds 1–4.

From: Fluorescence quenching based detection of nitroaromatics using luminescent triphenylamine carboxylic acids

Compound

Molecular formula

DFT energy (Hartree)

HOMO (eV)

LUMO (eV)

Band gap (eV)

Dipole D

1

C18H15IN

 − 749.524

 − 5.2420

 − 0.8172

4.42487

0.0067

2

C19H15NO2

 − 938.020

 − 5.7142

 − 1.6833

4.03085

6.8238

3

C20H15NO4

 − 1126.51

 − 6.1057

 − 2.1913

3.91438

7.1509

4

C21H15NO6

 − 1315.43

 − 6.4434

 − 2.4504

3.99303

2.9945

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