Table 1.
E H–L defined as the E(HOMO)–E(LUMO) energy gap (related to E hybr) is evaluated at the Hückel level (in β units). y 0 is computed by Equation (1). [19] JT values (see Supporting Information) are obtained by using an alternating series of Hückel β values of 0.9 and 1.1 according to the bond alternation pattern of the respective [4n]annulene.[a,b]
|
|
E H–L |
y 0 |
|
E H–L |
y 0 |
|---|---|---|---|---|---|
|
1 |
0 |
1 |
11 |
0.29 |
0.316 |
|
2 |
0.47 |
0.214 |
12 |
0.45 |
0.287 |
|
2‐JT |
0.61 |
0.140 |
13 |
0.14 |
0.643 |
|
3 |
0.66 |
0.084 |
14 |
1.00 |
0.058 |
|
4 |
0.30 |
0.228 |
15 |
0 |
1 |
|
5 |
0 |
1 |
16 |
0.66 |
0.086 |
|
6 |
0.31 |
0.199 |
17 |
0.27 |
0.150 |
|
7 |
0.16 |
0.575 |
18 |
0.50 |
0.112 |
|
8 |
0.62 |
0.299 |
19 |
0 |
1 |
|
8‐JT |
0.69 |
0.295 |
20 |
0.82 |
0.064 |
|
9 |
0.90 |
0.088 |
21 |
0.34 |
0.159 |
|
10 |
0.45 |
0.121 |
22 |
0.38 |
0.117 |
[a] For phenalenyl (14) and olympicene (16) y 0 represents triradical character; for triangulene (20) y 0 represents pentaradical character. For all other molecules, y 0 represents diradical character. [b] For 14, 16, and 20 the HOMO to SOMO energy gap is shown.