No. of Monomers Electronic transition λmax (nm) E(exc)(ev) O S MO/Character Coefficient 1 S0→S1 190.59 6.51 0.00 HOMO→LUMO 0.999 S0→S2 180.87 6.86 0.0044 HOMO→LUMO+1 0.65 S0→S3 172.98 7.17 0.1940 HOMO→LUMO-1 0.94 2 S0→S1 239.29 5.18 0.6932 HOMO→LUMO 0.97 S0→S2 221.37 5.60 0.0001 HOMO→LUMO+1 0.89 S0→S3 211.52 5.86 0.0009 HOMO-1→LUMO 0.64 3 S0→S1 279.44 4.44 0.9818 HOMO→LUMO 0.99 S0→S2 253.12 4.90 0.0092 HOMO→LUMO+1 0.81 S0→S3 238.99 5.19 0.0014 HOMO→LUMO+2 0.93 4 S0→S1 306.27 4.05 1.0534 HOMO→LUMO 0.99 S0→S2 277.90 4.46 0.0142 HOMO→LUMO+1 0.78 S0→S3 251.79 4.92 0.0238 HOMO→LUMO+3 0.89 5 S0→S1 352.76 3.76 0.9379 HOMO→LUMO 0.99 S0→S2 308.91 4.17 0.0373 HOMO→LUMO+1 0.76 S0→S3 284.61 4.62 0.4973 HOMO→LUMO 0.67

Table 4: Electronic transition data obtained by the TD/DFT-B3LYP/6-31G(d) calculation for pyrrole.