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Coherent intermolecular proton transfer in the acid-base reaction of excited state pyranineElectronic supplementary information (ESI) available: Computational details of the QM/EFP MD simulation. Optimized molecular structures of PA and PB. Normal mode of the 246 cm−1 band of PB. The optimized structure of the HPTS-acetate complex obtained from the QM/EFP MD simulation. The distance between the donor and acceptor oxygen atoms after photoexcitation vs. time obtained from the QM/EFP MD simulation.
Heo, Wooseok, Uddin, Nizam, Park, Jae Woo, Rhee, Young Min, Choi, Cheol Ho, Joo, Taiha
Year of Publication 19.07.2017
Year of Publication 19.07.2017
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