TD-DFT Study of the Double Excited-State Intramolecular Proton Transfer Mechanism of 1,3-Bis(2-pyridylimino)-4,7-dihydroxyisoindole

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• 作者：Chi Ma ; Yonggang Yang ; Chaozheng Li ; Yufang Liu
• 刊名：Journal of Physical Chemistry A
• 出版年：2015
• 出版时间：December 24, 2015
• 年：2015
• 卷：119
• 期：51
• 页码：12686-12692
• 全文大小：469K
• ISSN：1520-5215

文摘

The 1,3-bis(2-pyridylimino)-4,7-dihydroxyisoindole (BPD) is chosen to investigate the excited-state double proton transfer process (ESDPT). The IR spectra, bond distance, and angle analyses show that the two intramolecular hydrogen bonds in the BPD molecule, formed between hydroxyl group and pyridine-type nitrogen atom, are significantly strengthened in the S₁ state. The potential energy surfaces in both S₀ and S₁ states are scanned with varying O–H bond lengths to visually investigate the double proton transfer mechanism. Compared with previous investigations, the proton transfer process can be interpreted in more detail. The hydrogen bond strengthening promotes the proton transfer in the S₁ state effectively. The large Stocks shift observed in the experiment can be explained more comprehensively according to the ESDPT mechanism.