Synthesis and TDDFT Investigation of New Maleimide Derivatives Bearing Pyrrole and Indole Ring

Table 3

Low-lying valence singlet excited states of 3a.

state	This work^(a)			Expl.
	main config.	𝜆max (nm)	oscillator strength	𝜆max (nm)	log 𝜀
(1) CT: 𝜋−𝜋^∗	H->L: 0.61	449	0.34	459	4.30
(2) LE: 𝜋−𝜋^∗	H-1>L: 0.68	347	0.069
(3) LE: 𝑛−𝜋^∗	H-2->L: 0.68	344	0.0002
(4) CT: 𝜋−𝜋^∗	H-3->L: 0.66	301	0.256	309	3.75
(5) LE: 𝑛−𝜋^∗	H-4>L: 0.69	294	0.0002
(6) CT: 𝜋−𝜋^∗	H-5>L: 0.55	241	0.028	263	3.97

^(a) PCM-TD-DFT(B3LYP)/6-31+G(d,p)//PCM-DFT(B3LYP)/6-311G(d,p).