▪ Abstract Proton-coupled electron transfer (PCET) is an important mechanism for charge transfer in a wide variety of systems including biology- and materials-oriented venues. We review several are...

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Proton-Coupled Electron Transfer

Switches, and Actuators Masahiro Irie,*,† Tuyoshi Fukaminato,‡ Kenji Matsuda, and Seiya Kobatake †Research Center for Smart Molecules, Rikkyo University, Nishi-Ikebukuro 3-34-1, Toshima-ku, Tokyo 171-8501, Japan ‡Research Institute for Electronic Science, Hokkaido University, N20, W10, Kita-ku, Sapporo 001-0020, Japan Department of Synthetic Chemistry and Biological Chemistry, Graduate School of Engineering, Kyoto University, Katsura, Nishikyo-ku, Kyoto 615-8510, Japan Department of Applied Chemistry, Graduate School of Engineering, Osaka City University, Sugimoto 3-3-138, Sumiyoshi-ku, Osaka 558-8585, Japan

Photochromism of Diarylethene Molecules and Crystals: Memories, Switches, and Actuators

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The π → π* transitions of more than 100 organic dyes from the major classes of chromophores (quinones, diazo, ...) have been investigated using a Time-Dependent Density Functional Theory (TD-DFT) procedure relying on large atomic basis sets and the systematic modeling of solvent effects. These calculations have been performed with pure (PBE) as well as conventional (PBE0) and long-range (LR) corrected hybrid functionals (LC-PBE, LC-ωPBE, and CAM-B3LYP). The computed wavelengths are systematically guided by the percentage of exact exchange included at intermediate interelectronic distance, i.e., the λmax value always follows the PBE > PBE0 > CAM-B3LYP > LC-PBE > LC-ωPBE > HF sequence. The functional giving the best estimates of the experimental transition energies may vary, but PBE0 and CAM-B3LYP tend to outperform all other approaches. The latter functional is shown to be especially adequate to treat molecules with delocalized excited states. The mean absolute error provided by PBE0 is 22 nm (0.14 eV) wit...

TD-DFT Performance for the Visible Absorption Spectra of Organic Dyes: Conventional versus Long-Range Hybrids

Solid state emitters based on excited state intramolecular proton transfer (ESIPT) have been attracting considerable interest since the past few years in the field of optoelectronic devices because of their desirable unique photophysical properties. The photophysical properties of the solid state ESIPT fluorophores determine their possible applicability in functional materials. Less fluorescence quantum efficiencies and short fluorescence lifetime in the solid state are the shortcomings of the existing ESIPT solid state emitters. Designing of ESIPT chromophores with high fluorescence quantum efficiencies and a long fluorescence lifetime in the solid state is a challenging issue because of the unclear mechanism of the solid state emitters in the excited state. Reported design strategies, detailed photophysical properties, and their applications will help in assisting researchers to overcome existing challenges in designing novel solid state ESIPT fluorophores for promising applications. This review highlights recently developed solid state ESIPT emitters with focus on molecular design strategies and their photophysical properties, reported in the last five years.

Excited-state intramolecular proton-transfer (ESIPT)-inspired solid state emitters

http://ccl.scc.kyushu-u.ac.jp/~nakano/papers/cp-316-178.pdf

Internal rotation of methyl group in 2- and 1-methylanthracene studied by electronic spectroscopy and DFT calculations

The electronic spectra have been measured for jet‐cooled 3‐chlorotropolone in the S1–S0 region to investigate the effect of an asymmetric substitution on proton tunneling in tropolone. Both the 0++ and 0−− transitions have been identified in the fluorescence excitation spectrum, while no 0−+ or 0+− transition has been detected. This suggests that the double minimum potential energy function is almost symmetric for both S1 and S0. The tunneling doublet separations for the origin bands of 3‐chlorotropolone and its OD derivative have been measured to be 23 and 3 cm−1, respectively. These values are very similar to the corresponding values of 19 and 2 cm−1 for tropolone and its OD derivative, indicating that the substitution of a chlorine atom influences only a little on the strength of the intramolecular hydrogen bond.

Electronic spectra of jet‐cooled 3‐chlorotropolone. Proton tunneling in the S1 state

The effect of intermolecular interactions on proton tunneling in the tropolone-(CH4)1 and 5-chlorotropolone-(CH4)1 van der Waals complexes

https://ir.lib.hiroshima-u.ac.jp/files/public/1/14702/20141016121906289078/ChemPhysLett_2002_359_283.pdf

Intracluster proton transfer in aniline-amine complex ions

Changes in the electric dipole moments and molecular polarizabilities of enol and keto forms of 2-(2′-hydroxyphenyl)benzimidazole along the proton transfer reaction path in a PMMA film

Hiroshi Sekiya

Papers

Internal rotation of methyl group in 2- and 1-methylanthracene studied by electronic spectroscopy and DFT calculations

Electronic spectra of jet‐cooled 3‐chlorotropolone. Proton tunneling in the S1 state

The effect of intermolecular interactions on proton tunneling in the tropolone-(CH4)1 and 5-chlorotropolone-(CH4)1 van der Waals complexes

Intracluster proton transfer in aniline-amine complex ions

Changes in the electric dipole moments and molecular polarizabilities of enol and keto forms of 2-(2′-hydroxyphenyl)benzimidazole along the proton transfer reaction path in a PMMA film