Reactivity

Index

B3LYP/6-31G*

1a

1b

1c

1d

E_HOMO (eV)

−6.31

−6.41

−6.45

−6.43

E_LUMO (eV)

−2.09

−2.17

−2.30

−2.27

E_Gap (eV)

4.22

4.24

4.15

4.16

μ (eV)

−4.20

−4.29

−4.38

−4.35

χ (eV)

4.20

4.29

4.38

4.35

η (eV)

2.11

2.12

2.08

2.08

S (eV⁻¹)

0.474

0.472

0.481

0.481

ω (eV)

4.18

4.34

4.61

4.55

logP

3.76

4.32

4.32

4.32