Table 5 Global reactivity descriptors of entitled compounds (FICR and FICD1-FICD5).

From: A first principles based prediction of electronic and nonlinear optical properties towards cyclopenta thiophene chromophores with benzothiophene acceptor moieties

Compounds

IP

EA

X

η

μ

ω

σ

ΔNmax

FICR

5.29

3.31

4.30

0.99

−4.30

9.32

0.50

4.34

FICD1

5.27

3.35

4.31

0.95

−4.31

9.72

0.52

4.51

FICD2

5.33

3.60

4.47

0.86

−4.47

11.6

0.58

5.18

FICD3

5.28

3.44

4.36

0.92

−4.36

10.3

0.54

4.72

FICD4

5.27

3.36

4.31

0.96

−4.31

9.75

0.52

4.51

FICD5

5.29

3.54

4.41

0.87

−4.42

11.20

0.57

5.06

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