Experimental and theoretical studies on new 7-(3,6-di-tert-butyl-9H-carbazol-9-yl)-10-alkyl-10H-phenothiazine-3-carbaldehydes

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• 作者：Kesavan Stalindurai ; Kannan Gokula Krishnan ; Erumaipatty Rajagounder Nagarajan ; Chennan Ramalingan ; ^{ramalinganc@gmail.com}
• 关键词：Carbazole ; Phenothiazine ; GIAO ; Polarizabilities ; Hyperpolarizabilities
• 刊名：Journal of Molecular Structure
• 出版年：2017
• 出版时间：15 February 2017
• 年：2017
• 卷：1130
• 期：Complete
• 页码：633-643
• 全文大小：1760 K
• 卷排序：1130

文摘

Two new heterocycles 1 and 2 with CZ and PTZ motifs have been synthesized. Experimental and theoretical FT-IR, UV–visible and NMR results have been compared. HOMO-LUMO analyses imply facile charge transfer occurrence within the molecules. The 1 and 2 show large second-order nonlinearity, supports as NLO material in future.