Synthesis and TDDFT Investigation of New Maleimide Derivatives Bearing Pyrrole and Indole Ring
2009 ◽
Vol 2009
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pp. 1-5
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Keyword(s):
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 predictions.
2004 ◽
Vol 18
(07)
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pp. 1055-1067
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2003 ◽
Vol 107
(47)
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pp. 10154-10158
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2020 ◽
Vol 22
(46)
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pp. 26852-26864
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2009 ◽
Vol 11
(22)
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pp. 4640
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2016 ◽
Vol 145
(20)
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pp. 204707
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2000 ◽
Vol 105
(1)
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pp. 62-67
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