Tautomers

HOMO (eV)

LUMO (eV)

ΔE(eV)

Gas phase

Q-4-one

−6.248

−1.355

4.893

Q-4-hydroxy

−6.295

−1.516

4.779

DMQ

−5.429

−0.827

4.603

DMHQ

−5.462

−0.964

4.498

DBrQ

−6.303

−1.844

4.459

DBrHQ

−6.435

−2.049

4.387

DMF

Q-4-one

−6.157

−1.488

4.669

Q-4-hydroxy

−6.050

−1.595

4.455

DMQ

−5.599

−1.145

4.453

DMHQ

−5.628

−1.238

4.389

DBrQ

−6.305

−1.879

4.427

DBrHQ

−6.458

−2.041

4.417