Table 2 HOMO–LUMO energy levels and calculated global reactivity descriptors for Quercetin and nanocomposite models (b–e), computed using B3LYP/3-21G in aqueous phase.

From: One-pot synthesis of quercetin-functionalized silver and copper nanoparticles for enhanced optical, antimicrobial, and computational properties

Structures

LUMO

HOMO

ΔE

η

S

µ

χ

ω

a

−5.439

−8.137

2.698

1.349

0.741

−6.788

6.788

23.038

b

−5.142

−5.306

0.164

0.082

12.195

−5.224

5.224

13.645

c

−5.197

−5.442

0.245

0.122

8.163

−5.319

5.319

14.148

d

−4.653

−5.251

0.598

0.299

3.344

−4.952

4.952

12.261

e

−5.115

−6.748

1.633

0.816

1.224

−5.931

5.931

17.591

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