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

Abstract EN

A novel series of heterocycles were obtained through the condensation reaction of 4-methylthiomaleimides with pyrroles and indoles.

The newly synthesized compounds exhibit their major electronic absorption peaks ranging 435–504 nm in solution at room temperature.

Time-dependent density-functional theory (TDDFT) calculations were systematically performed in order to elucidate their structure-color relationships, using a set of exchange-correlation (XC) functionals.

The TDDFT computational scheme employing PCM-TDDFT/6-31+G(d,p)//DFT/6-311G(d,p) level of theory gave qualitatively satisfactory results in their λmax predictions.