Table 6 HOMO and LUMO energy values of sulfonamide compounds (5a-5j) calculated with 3-21G and 6-31G.
Codes | EHOMO (eV) | ELUMO (eV) | ∆Egap (eV) | Electron donating power (ω-) | Electron accepting Power (ω+) | Electrophilicity (Δω±) | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
3-21G | 6-31G | 3-21G | 6-31G | 3-21G | 6-31G | 3-21G | 6-31G | 3-21G | 6-31G | 3-21G | 6-31G | |
5a | -0.197 | -0.199 | -0.089 | -0.095 | 0.107 | 0.104 | 0.26 8 | 0.288 | 0.125 | 0.141 | 0.392 | 0.429 |
5b | -0.205 | -0.207 | -0.096 | -0.101 | 0.109 | 0.106 | 0.290 | 0.307 | 0.139 | 0.153 | 0.429 | 0.461 |
5c | -0.189 | -0.191 | -0.080 | -0.086 | 0.109 | 0.105 | 0.240 | 0.259 | 0.106 | 0.120 | 0.346 | 0.379 |
5d | -0.193 | -0.194 | -0.083 | -0.089 | 0.109 | 0.105 | 0.249 | 0.268 | 0.111 | 0.127 | 0.360 | 0.395 |
5e | -0.204 | -0.206 | -0.098 | -0.104 | 0.106 | 0.102 | 0.297 | 0.319 | 0.146 | 0.164 | 0.443 | 0.484 |
5f | -0.195 | -0.198 | -0.086 | -0.094 | 0.109 | 0.105 | 0.258 | 0.284 | 0.118 | 0.138 | 0.376 | 0.423 |
5 g | -0.197 | -0.200 | -0.090 | -0.097 | 0.107 | 0.103 | 0.271 | 0.295 | 0.127 | 0.146 | 0.398 | 0.441 |
5 h | -0.199 | -0.202 | -0.087 | -0.097 | 0.112 | 0.106 | 0.261 | 0.294 | 0.118 | 0.145 | 0.379 | 0.439 |
5i | -0.196 | -0.200 | -0.088 | -0.095 | 0.108 | 0.105 | 0.264 | 0.288 | 0.122 | 0.140 | 0.387 | 0.428 |
5j | -0.199 | -0.202 | -0.097 | -0.099 | 0.105 | 0.103 | 0.284 | 0.302 | 0.138 | 0.151 | 0.422 | 0.453 |
