Cyanide anion sensing mechanism of 1,3,5,7-tetratolyl aza-BODIPY: Intramolecular charge transfer and partial configuration change

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• 作者：Haamid R. Bhat ; Prakash C. Jha ; ^{prakash.jha@cug.ac.in}
• 刊名：Chemical Physics Letters
• 出版年：2017
• 出版时间：February 2017
• 年：2017
• 卷：669
• 期：Complete
• 页码：9-16
• 全文大小：2398 K
• 卷排序：669

文摘

TD-DFT results designate the first excited state of 1 as a local excited state with a π-π∗π-π∗ transition. The synergistic effect of the processes of ICT and configuration change stimulates the fluorescence in 2. Hypsochromic shifts in absorption and fluorescence bands are attributed to arrested conjugation in 2. Different features of the excited states of 1 and 2 play a significant role in the sensing mechanism. The adopted methodology is acceptable to reproduce the excitation and fluorescence energies with a good accuracy.