Photophysical properties and vibrational structure of ladder-type penta p-phenylene and carbazole derivatives based on SAC-CI calculations

Poolmee, Potjaman; Ehara, Masahiro; Nakatsuji, Hiroshi

doi:10.1007/s00214-011-0949-1

Cited by 5 publications

(3 citation statements)

References 34 publications

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“…The SAC-CI method has been utilized for the accurate theoretical spectroscopy of many π-conjugated systems and has also been applied to the photochemistry of biological systems. Recently, the photophysical properties and excited state dynamics of molecules for organic light-emitting diodes (OLEDs) [30][31][32] and dye-sensitized solar cells (DSSCs) 33 were elucidated. These studies confirm that the SAC-CI method is useful for investigating the electronic excitations and excited state dynamics of large π-conjugated systems.…”

Section: Introductionmentioning

confidence: 99%

Photophysical properties and photochemistry of substituted cinnamates and cinnamic acids for UVB blocking: effect of hydroxy, nitro, and fluoro substitutions at ortho, meta, and para positions

Promkatkaew

Suramitr

Karpkird

et al. 2014

Photochem Photobiol Sci

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Photophysical properties and photochemistry of various substituted cinnamates and cinnamic acids for ultraviolet B blocking were investigated experimentally and theoretically. This series includes monohydroxy, -nitro, and -fluoro derivatives. The absorption spectra were satisfactorily reproduced by the direct SAC-CI method with respect to the peak position and intensity. The transition character of the low-lying two ππ* and σπ* states for these 18 derivatives was analyzed. The para derivatives have a different transition character of the ππ* transitions compared with those of the ortho and meta derivatives. To elucidate the relaxation mechanism, the emission spectra were observed with oxygen quenching and the photostability was examined experimentally. The calculated radiative lifetimes indicate that the ortho- and meta-substituted derivatives have longer lifetimes for emission than the para derivatives. The potential energy curves of the first and second singlet excited states of the hydroxy derivatives as well as the vertical singlet and triplet transitions were examined to investigate the relaxation qualitatively. The ortho and meta derivatives have an energy barrier or flat surface in S1 resulting in fluorescence, whereas the para derivatives show nonradiative decay without an energy barrier. The para-hydroxy derivative was found to be an excellent UV absorber based on its broad absorption in the UVB/UVA regions, less emission, and higher photostability.

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Section: Introductionmentioning

confidence: 99%

Photophysical properties and photochemistry of substituted cinnamates and cinnamic acids for UVB blocking: effect of hydroxy, nitro, and fluoro substitutions at ortho, meta, and para positions

Promkatkaew

Suramitr

Karpkird

et al. 2014

Photochem Photobiol Sci

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“…At room temperature the spectra from both samples consist of a single vibrational progression, probably mainly originating from the CÀC stretching mode. 39,40 The three most pronounced vibronic peaks are (arbitrarily) named as 0À0, 0À1, and 0À2, Figure 6b. A decrease of the temperature leads to a rise of the overall fluorescence intensity, to a redistribution of relative peak intensities, and to the appearance of additional peaks.…”

Section: ' Results and Discussionmentioning

confidence: 99%

Parallelly and Normally Surface-Aligned Organic Nanofiber Arrays

et al. 2011

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“…Recent reports show that TAT‐based materials can also be applied in functional molecular systems such as molecular and polymeric conductors, optical materials and sensors . Poolmee et al . and Belletete et al .…”

Section: Introductionmentioning

confidence: 99%

Theoretical study on the electronic structures and properties of diindolocarbazole isomers

Chen

Kong

Bai

et al. 2014

J. Phys. Org. Chem.

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The objective of this work is to provide an in-depth interpretation of the electronic structures and optical properties of diindolocarbazole isomers. A systematic study of these different structures caused by the linkage pattern was performed via theoretical calculations. The optimized geometries, electronic properties, frontier molecular orbitals, ionization potentials, electron affinities, reorganization energies, and absorption and emission spectra of these isomers have been calculated and analyzed. Based on the detailed comparisons, the diindolocarbazoles act as candidates of different functional materials for optoelectronic application was predicted and the theoretical reference for the synthesis efforts and experimental investigation was provided.

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Photophysical properties and vibrational structure of ladder-type penta p-phenylene and carbazole derivatives based on SAC-CI calculations

Cited by 5 publications

References 34 publications

Photophysical properties and photochemistry of substituted cinnamates and cinnamic acids for UVB blocking: effect of hydroxy, nitro, and fluoro substitutions at ortho, meta, and para positions

Photophysical properties and photochemistry of substituted cinnamates and cinnamic acids for UVB blocking: effect of hydroxy, nitro, and fluoro substitutions at ortho, meta, and para positions

Parallelly and Normally Surface-Aligned Organic Nanofiber Arrays

Theoretical study on the electronic structures and properties of diindolocarbazole isomers

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