Keiji Morokuma, William Henry Emerson Professor Emeritus of Emory University and Research Leader at the Fukui Institute for Fundamental Chemistry, Kyoto University, passed away at the age of 83 on November 27, 2017. Morokuma made numerous contributions to theoretical methodologies for the determination of reaction mechanisms and the understanding of intermolecular interactions.
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| http://dx.doi.org/10.1002/anie.201800390 | DOI Listing |
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Molecular design strategy of fluorogenic probes based on quantum chemical prediction of intramolecular spirocyclization.
Commun Chem
June 2020
Graduate School of Pharmaceutical Sciences, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo, 113-0033, Japan.
Fluorogenic probes are essential tools for real-time visualization of dynamic intracellular processes in living cells, but so far, their design has been largely dependent on trial-and-error methods. Here we propose a quantum chemical calculation-based method for rational prediction of the fluorescence properties of hydroxymethyl rhodamine (HMR)-based fluorogenic probes. Our computational analysis of the intramolecular spirocyclization reaction, which switches the fluorescence properties of HMR derivatives, reveals that consideration of the explicit water molecules is essential for accurate estimation of the free energy difference between the open (fluorescent) and closed (non-fluorescent) forms.
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Angew Chem Int Ed Engl
June 2020
Department of Chemical Science and Engineering, Tokyo Institute of Technology, 2-12-1-H-134 O-okayama, Meguro-ku, Tokyo, 152-8552, Japan.
To broaden the application of aggregation-induced emission (AIE) luminogens (AIEgens), the design of novel small-molecular dyes that exhibit high fluorescence quantum yield (Φ ) in the solid state is required. Considering that the mechanism of AIE can be rationalized based on steric avoidance of non-radiative decay pathways, a series of bridged stilbenes was designed, and their non-radiative decay pathways were investigated theoretically. Bridged stilbenes with short alkyl chains exhibited a strong fluorescence emission in solution and in the solid state, while bridged stilbenes with long alkyl chains exhibited AIE.
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ACS Omega
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Fukui Institute for Fundamental Chemistry, Kyoto University, Kyoto 606-8103, Japan.
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RSC Adv
July 2019
Department of Chemical Science and Engineering, Tokyo Institute of Technology Meguro-ku Tokyo 152-8552 Japan
A synthetic route to embed aggregation-induced-emission-(AIE)-active luminophores in polycarbonates (PCs) in various ratios is reported. The AIE-active monomer is based on the structure of 9,10-bis(piperidyl)anthracene. The obtained PCs display good film-forming properties, similar to those observed in poly(bisphenol A carbonate) (Ba-PC).
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J Am Chem Soc
May 2019
Warren and Katharine Schlinger Laboratory for Chemistry and Chemical Engineering, Division of Chemistry and Chemical Engineering , California Institute of Technology, Pasadena , California 91125 , United States.
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