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Junji Han

As seen in: Wiley Online Library, Taylor & Francis Online
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Articles by Junji Han

Solvent-polarity-regulated ESDPT behaviours for BDIPD derivative: a computational exploration

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By Junji Han, Pengfei Cheng, Jiahe Chen
| Taylor & Francis Online
Abstract This work theoretically explores the reaction mechanism of excited-state intramolecular double proton transfer (ESDPT) of the 2,7-Bis-(4,5-diphenyl-1H-imidazol-2-yl)-pyrene-1,6-diol (BDIPD) molecule, and investigates its ESDPT process based on DFT and TDDFT methods.
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Dual Regulatory Mechanism of Intrinsic Electronegativity and Extrinsic Solvent Polarity for Excited-State Proton Transfer of BPDI Derivatives

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By Chang Liu, Zibo Shen, Junji Han
| Wiley Online Library Verified
Conflicts of Interest The authors declare no conflicts of interest. Data Availability Statement The data that support the findings of this study are available from the corresponding author upon reasonable request. Supporting Information Filename Description qua70300-sup-0001-TableS1-S4-FigureS1-S2.docxWord 2007 document , 256.4 KB Table S1: Parameters of bond lengths (Å) and bong angles (Δ°) involved in O1-H2···N3 and O4-H5···N6 for BPDI-O-PT1, BPDI-S-PT1 and BPDI-Se-PT1 in both S0 and S1 states.
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