Table 7. Calculated Mulliken Charges of Chromen Isomers Computed by DFT(B3LYP) Using 6-311G(d,p) Basis Set Using (GO + DC) Procedurea.
| Mulliken
charges |
|||||
|---|---|---|---|---|---|
| chromen isomer | C5 | C6 | C7 | C8 | C8a |
| (5,6) | –0.082 | –0.160 | 0.036 | –0.126 | 0.088 |
| (5,7) | –0.194 | 0.098 | –0.216 | –0.022 | 0.077 |
| (5,8) | –0.186 | –0.011 | 0.043 | –0.260 | 0.158 |
| (5,8a) | –0.204 | 0.018 | –0.080 | 0.009 | –0.179 |
| (6,7) | 0.097 | –0.184 | –0.117 | –0.026 | 0.095 |
| (6,8) | 0.103 | –0.282 | 0.148 | –0.261 | 0.165 |