Research Letter
Synthesis and TDDFT Investigation of New Maleimide Derivatives Bearing Pyrrole and Indole Ring
Table 4
Key geometrical parameters ,
HOMO, LUMO energy levels of (3a–d) and (5a–g).
| | r | | HOMO (a.u.) | LUMO (a.u.) |
| | 3a | 1.405 | 0.5 | −0.232 | −0.119 | | 3b | 1.419 | 3.0 | −0.226 | −0.111 | | 3c | 1.420 | 32.3 | −0.232 | −0.120 | | 3d | 1.433 | 38.9 | −0.227 | −0.112 | | 5a | 1.420 | 23.4 | −0.223 | −0.115 | | 5b | 1.422 | 37.4 | −0.221 | −0.114 | | 5c | 1.428 | 42.6 | −0.219 | −0.117 | | 5d | 1.432 | 33.6 | −0.217 | −0.105 | | 5e | 1.435 | 39.0 | −0.217 | −0.106 | | 5f | 1.430 | 40.4 | −0.215 | −0.107 | | 5g | 1.439 | 46.6 | −0.212 | −0.107 |
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Using PCM-DFT(B3LYP)/6-311G(d,p).
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