synthesis and tddft investigation of new maleimide derivatives bearing pyrrole and indole ring新马来酰亚胺衍生物的合成和tddft调查轴承吡咯、吲哚环.pdfVIP

Hindawi Publishing Corporation Research Letters in Organic Chemistry Volume 2009, Article ID 413219, 5 pages doi:10.1155/2009/413219 Research Letter Synthesis and TDDFT Investigation of New Maleimide Derivatives Bearing Pyrrole and Indole Ring Yasuhiro Shigemitsu,1 Kaori Komiya,2 Naoko Mizuyama,3 Masayori Hagimori,4 and Yoshinori Tominaga2 1 Industrial Technology Center of Nagasaki, 2-1303-8, Ikeda, Omura, Nagasaki 856-0026, Japan 2 Faculty of Environmental Studies, Nagasaki University, 1-14, Bunkyo-machi, Nagasaki 852-8131, Japan 3 Department of Pharmacy, Saga University Hospital, 5-1-1, Nabeshima, Saga 849-8521, Japan 4 Faculty of Pharmaceutical Sciences, Nagasaki International University, 2825-7, Huis Ten Bosch, Sasebo 859-3298, Japan Correspondence should be addressed to Yasuhiro Shigemitsu, shige@tc.nagasaki.go.jp Received 29 October 2008; Accepted 15 January 2009 Recommended by Cyril Parkanyi 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. Copyright © 2009 Yasuhiro Shigemitsu et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original wor