1. Synthesis and TDDFT Investigation of NewMaleimide Derivatives Bearing Pyrrole and Indole Ring.
- Author
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Shigemitsu, Yasuhiro, Komiya, Kaori, Mizuyama, Naoko, Hagimori, Masayori, and Tominaga, Yoshinori
- Subjects
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HETEROCYCLIC compounds , *PYRROLES , *AROMATIC compounds , *INSECTICIDES , *INDOLE , *ELECTROPHILES , *CARBONYL compounds , *ORGANONITROGEN compounds , *AZOLES - Abstract
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 435-504nm 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. [ABSTRACT FROM AUTHOR]
- Published
- 2009
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