Table 3 Quantum chemical descriptors values of PCMR and PCMD1–D9 in eV.

From: Promising impact of push–pull configuration into designed octacyclic naphthalene-based organic scaffolds for nonlinear optical amplitudes: a quantum chemical approach

Compounds

IP

EA

X

η

μ

ω

σ

PCMR

5.66

3.36

4.51

1.15

 − 4.51

8.86

0.436

PCMD1

5.64

3.35

4.50

1.14

 − 4.50

8.90

0.440

PCMD2

5.65

3.40

4.53

1.12

 − 4.53

9.11

0.445

PCMD3

5.66

3.45

4.55

1.11

 − 4.55

9.36

0.452

PCMD4

5.70

3.62

4.66

1.04

 − 4.66

10.47

0.482

PCMD5

5.68

3.53

4.60

1.08

 − 4.60

9.82

0.464

PCMD6

5.66

3.46

4.56

1.10

 − 4.56

9.45

0.455

PCMD7

5.70

3.65

4.67

1.02

 − 4.67

10.7

0.488

PCMD8

5.69

3.62

4.66

1.04

 − 4.66

10.5

0.482

PCMD9

5.94

3.51

4.72

1.22

 − 4.72

9.16

0.411

  1. σ is in eV−1.
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