Reactivity

Index

B3LYP/6-31G*

2a

2b

2c

2d

E_HOMO (eV)

−6.47

−6.59

−6.60

−6.59

E_LUMO (eV)

−2.27

−2.31

−2.46

−2.43

E_Gap (eV)

4.20

4.28

4.14

4.16

μ (eV)

−4.37

−4.45

−4.53

−4.51

χ (eV)

4.37

4.45

4.53

4.51

η (eV)

2.10

2.14

2.07

2.08

S (eV ⁻¹)

0.476

0.467

0.483

0.481

ω (eV)

4.55

4.63

4.96

4.89

logP

4.32

4.88

4.88

4.88