Journal
CHEMICAL PHYSICS LETTERS
Volume 769, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.cplett.2021.138409
Keywords
Intramolecular hydrogen bond; Excited state intramolecular proton transfer; Frontier molecular orbital; Transition state; Potential energy curves
Funding
- China Postdoctoral Science Foundation [2020M682154]
- Natural Science Foundation of Shandong Province, China [ZR2020MB053]
- Fundamental Research Funds of Shandong University [2019GN020]
- Future Plan Funds for young scholars of Shandong University
- open fund of the state key laboratory of molecular reaction dynamics in DICP, CAS
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The intramolecular hydrogen bond of CHBT is strengthened in solvents with different polarities, particularly in nonpolar solvents. The phenomenon of excited state hydrogen bonding strengthening is more pronounced in nonpolar solvents. Furthermore, the ultrafast ESIPT behavior of CHBT is easier to clarify in nonpolar solvents through exploring potential energy curves and transition state energy profiles.
In view of potential applications in microbial protein tissues, the novel benzothiophene-substituted chromenone 2-benzo[b]thiphen-3-yl-3-hydroxy-6-methoxy-chroman-4-one (CHBT) compound is explored theoretically. Insights into photo-induced hydrogen bonding changes and charge redistribution in solvents with different polarities, we confirm the intramolecular hydrogen bond of CHBT is strengthened. It is worth mentioning excited state hydrogen bonding strengthening phenomenon is more pronounced in nonpolar solvents. Photo-induced increased electronic densities around acceptor attract proton with promoting excited state intramolecular proton transfer (ESIPT) reaction. Exploring potential energy curves and transition state (TS) energy profiles, we clarify the ultrafast ESIPT behavior of CHBT is easier in nonpolar solvents.
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