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

Table 2

𝜆_max (in nm) dependence of 3a on the basis sets used for geometry optimization (DFT) and TD-DFT.

	Geometry basis set (DFT)
	6-31G	6-31	6-311	6-311	6-31+	6-311++	6-311++
		G(d,p)	G(d,p)	G(2d,2p)	G(d,p)	G(d,p)	G(2d,2p)
TD-DFT Basis set
6-31G	460	445	440	438	445	440	439
6-311G(2d,2p)	461	446	440	439	446	441	439
6-31+G(d)	471	456	450	448	456	451	449
6-31+G(d,p)	472	456	451	449	457	451	450
6-311++G(2d,2p)	473	457	452	450	458	452	451

All DFT and TD-DFT calculations using B3LYP functional.All DFT and TD-DFT calculations using PCM option with a built-in dielectronic constant of ethanol (24.55).