Reactivity

Index

B3LYP/6-31G*

3a

3b

3c

3d

E_HOMO (eV)

−6.55

−6.64

−6.67

−6.66

E_LUMO (eV)

−2.30

−2.39

−2.50

−2.47

E_Gap (eV)

4.25

4.52

4.17

4.19

μ (eV)

−4.43

−4.52

−4.59

−4.57

χ (eV)

4.43

4.52

4.59

4.57

η (eV)

2.13

2.26

2.09

2.10

S (eV⁻¹)

0.469

0.442

0.478

0.476

ω (eV)

4.61

4.52

5.04

4.97

logP

4.32

4.88

4.88

4.88