Bondonic Chemistry: Non-classical Implications on Classical Carbon Systems - Exotic Properties of Carbon Nanomatter - page 288

Table 11.12 Energetic indices calculated by HMO method for aromatic hydroxo compounds

− β (eV)

Compound DE ( β ) ε LUMO ε HOMO λ max (nm)

6

5

4

OH
7

1

3

2

(I) 4.1973 α − 0 . 9999 β α + 0 . 8274 β 284.39 2.3877

1

OH

6

7

5 OH

2

8

4 3

(II) 4.3856 α − 1 . 0379 β α + 0 . 7260 β 294.61 2.3877

1

6

OH

7

5 2

OH

4

3

8

α − α +

(III) 4.3950 1 . 0340 β 0 . 7726 β 287.65 2.3877

1

6 OH

7

5 OH

2

8

4 3

OH

9

(IV) 6.5736 α − 1 . 0945 β α + 0 . 7048 β 288.81 2.3877