Computational Investigation on ESIPT-driven Luminescence of Imidazo[1,2-a]pyridine Derivatives Regulated by Inter/Intramolecular Hydrogen bonding

• Shigemitsu, Yasuhiro

• Muramatsu, Tatsuya

• Mutai, Toshiki

抄録

The three newly synthesized imidazopyridine derivatives bearing inter/intramolecular hydrogen bond were computationally investigated. The quasi stable seven-membered ring systems of the compounds assisted by the intramolecular hydrogen bond exhibited distinct luminescence depending on the surrounding media; in solution, in frozen solution and in solid state. The interesting luminescent properties were studied by means of a series of quantum chemical calculations; i.e., DFT, TDDFT,CASSCF/CASPT2, ADC(2), CC2 and CCSD(T). The stability of the quasi π-conjugated rings was found to be regulated by the delicate balance between intramolecular steric hindrance and intra/intermolecular hydrogen bond strength.The excited state dynamics was explored by the surface hopping trajectory calculations which reproduced the ESIPT process in the first excited singlet state.

Journal of Photochemistry and Photobiology A: Chemistry, 409, art.no.113140; 2021

収録刊行物

• Journal of Photochemistry and Photobiology A: Chemistry

  Journal of Photochemistry and Photobiology A: Chemistry 409 113140-, 2021-01-10

  Elsevier B.V.

キーワード

• ESIPT luminescence
• intramolecular hydrogen bond
• seven-membered imidazopyridines

詳細情報

• CRID: 1050850092170819840
• NII論文ID: 120006956177
• ISSN: 10106030
• DOI: 10.1016/j.jphotochem.2021.113140
• HANDLE: 10069/00040503
• Web Site: https://nagasaki-u.repo.nii.ac.jp/records/26304
• Web Site: https://api.elsevier.com/content/article/PII:S1010603021000137?httpAccept=text/xml
• Web Site: https://api.elsevier.com/content/article/PII:S1010603021000137?httpAccept=text/plain
• 本文言語コード: en
• 資料種別: journal article
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