5 Suppression of Internal Conversions from Pseudo-Degenerate …
91
Acknowledgements This study was supported by JSPS KAKENHI Grant Number JP17H05259
in Scientific Research on Innovative Areas “Photosynergetics”, JSPS KAKENHI Grant Number
JP18K05261 in Scientific Research (C), and Element Strategy Initiative of MEXT Grant Number
JPMXP0112101003. The computations were partly performed at Supercomputer System, Institute
for Chemical Research, Kyoto University, Academic Center for Computing and Media Studies
(ACCMS), Kyoto University, and Research Center for Computational Science, Okazaki.
References
1. Sato T, Tokunaga K, Tanaka K (2008) Vibronic coupling in naphthalene anion: vibronic
coupling density analysis for totally symmetric vibrational modes. J Phys Chem A 112:758–767
2. Sato T, Uejima M, Iwahara N, Haruta N, Shizu K, Tanaka K (2013) Vibronic coupling density
and related concepts. J Phys Conf Ser 428:012010
3. Kasha M (1950) Characterization of electronic transitions in complex molecules. Disc Faraday
Soc 9:14–19
4. Sato T, Hayashi R, Haruta N, Pu YJ (2017) Fluorescence via reverse intersystem crossing from
higher triplet states in a bisanthracene derivative. Sci Rep 7:4820
5. Sato T (2015) Fluorescence via reverse intersystem crossing from higher triplet states. J Comput
Chem Jpn 14:189–192
6. Pu YJ, Satake R, Koyama Y, Otomo T, Hayashi R, Haruta N, Katagiri H, Otsuki D, Kim D,
Sato T (2019) Absence of delayed fluorescence and triplet–triplet annihilation in organic light
emitting diodes with spatially orthogonal bianthracenes. J Mater Chem C 7:2541–2547
7. Lin SH (1966) Rate of interconversion of electronic and vibrational energy. J Chem Phys
44:3759–3767
8. Azumi T, Matsuzaki K (1977) What does the term “vibronic coupling” mean? Photochem
Photobiol 25:315–326
9. Uejima M, Sato T, Yokoyama D, Tanaka K, Park JW (2014) Quantum yield in blue-emitting
anthracene derivatives: vibronic coupling density and transition dipole moment density. Phys
Chem Chem Phys 16:14244–14256
10. Niu Y, Peng Q, Shuai Z (2008) Promoting-mode free formalism for excited state radiationless
decay process with Duschinsky rotation effect. Sci China, Ser B: Chem 51:1153–1158
11. Niu Y, Peng Q, Deng C, Gao X, Shuai Z (2010) Theory of excited state decays and optical
spectra: application to polyatomic molecules. J Phys Chem A 114:7817–7831
12. Hutchisson E (1930) Band Spectra intensities for symmetrical diatomic molecules. Phys Rev
36:410
13. Uejima M, Sato T, Tanaka K, Kaji H (2014) Enhancement of fluorescence in anthracene by
chlorination: vibronic coupling and transition dipole moment density analysis. Chem Phys
430:47–55
14. Uejima M, Sato T, Detani M, Wakamiya A, Suzuki F, Suzuki H, Fukushima T, Tanaka K, Murata
Y, Adachi C, Kaji H (2014) A designed fluorescent anthracene derivative: theory, calculation,
synthesis, and characterization. Chem Phys Lett 602:80–83
15. Kameoka Y, Uebe M, Ito A, Sato T, Tanaka K (2014) Fluorescent triphenylamine derivative:
theoretical design based on reduced vibronic coupling. Chem Phys Lett 615:44–49
16. Uebe M, Ito A, Kameoka Y, Sato T, Tanaka K (2015) Fluorescence enhancement of nonfluorescent triphenylamine: a recipe to utilize carborane cluster substituents. Chem Phys Lett
633:190–194
17. Sato T, Shizu K, Kuga T, Tanaka K, Kaji H (2008) Electron–vibration interactions in carriertransport material: vibronic coupling density analysis in TPD. Chem Phys Lett 458:152–156
18. Shizu K, Sato T, Tanaka K, Kaji H (2010) Electron–vibration interactions in triphenylamine
cation: why are triphenylamine-based molecules good hole-transport materials? Chem Phys
Lett 486:130–136
91
Acknowledgements This study was supported by JSPS KAKENHI Grant Number JP17H05259
in Scientific Research on Innovative Areas “Photosynergetics”, JSPS KAKENHI Grant Number
JP18K05261 in Scientific Research (C), and Element Strategy Initiative of MEXT Grant Number
JPMXP0112101003. The computations were partly performed at Supercomputer System, Institute
for Chemical Research, Kyoto University, Academic Center for Computing and Media Studies
(ACCMS), Kyoto University, and Research Center for Computational Science, Okazaki.
References
1. Sato T, Tokunaga K, Tanaka K (2008) Vibronic coupling in naphthalene anion: vibronic
coupling density analysis for totally symmetric vibrational modes. J Phys Chem A 112:758–767
2. Sato T, Uejima M, Iwahara N, Haruta N, Shizu K, Tanaka K (2013) Vibronic coupling density
and related concepts. J Phys Conf Ser 428:012010
3. Kasha M (1950) Characterization of electronic transitions in complex molecules. Disc Faraday
Soc 9:14–19
4. Sato T, Hayashi R, Haruta N, Pu YJ (2017) Fluorescence via reverse intersystem crossing from
higher triplet states in a bisanthracene derivative. Sci Rep 7:4820
5. Sato T (2015) Fluorescence via reverse intersystem crossing from higher triplet states. J Comput
Chem Jpn 14:189–192
6. Pu YJ, Satake R, Koyama Y, Otomo T, Hayashi R, Haruta N, Katagiri H, Otsuki D, Kim D,
Sato T (2019) Absence of delayed fluorescence and triplet–triplet annihilation in organic light
emitting diodes with spatially orthogonal bianthracenes. J Mater Chem C 7:2541–2547
7. Lin SH (1966) Rate of interconversion of electronic and vibrational energy. J Chem Phys
44:3759–3767
8. Azumi T, Matsuzaki K (1977) What does the term “vibronic coupling” mean? Photochem
Photobiol 25:315–326
9. Uejima M, Sato T, Yokoyama D, Tanaka K, Park JW (2014) Quantum yield in blue-emitting
anthracene derivatives: vibronic coupling density and transition dipole moment density. Phys
Chem Chem Phys 16:14244–14256
10. Niu Y, Peng Q, Shuai Z (2008) Promoting-mode free formalism for excited state radiationless
decay process with Duschinsky rotation effect. Sci China, Ser B: Chem 51:1153–1158
11. Niu Y, Peng Q, Deng C, Gao X, Shuai Z (2010) Theory of excited state decays and optical
spectra: application to polyatomic molecules. J Phys Chem A 114:7817–7831
12. Hutchisson E (1930) Band Spectra intensities for symmetrical diatomic molecules. Phys Rev
36:410
13. Uejima M, Sato T, Tanaka K, Kaji H (2014) Enhancement of fluorescence in anthracene by
chlorination: vibronic coupling and transition dipole moment density analysis. Chem Phys
430:47–55
14. Uejima M, Sato T, Detani M, Wakamiya A, Suzuki F, Suzuki H, Fukushima T, Tanaka K, Murata
Y, Adachi C, Kaji H (2014) A designed fluorescent anthracene derivative: theory, calculation,
synthesis, and characterization. Chem Phys Lett 602:80–83
15. Kameoka Y, Uebe M, Ito A, Sato T, Tanaka K (2014) Fluorescent triphenylamine derivative:
theoretical design based on reduced vibronic coupling. Chem Phys Lett 615:44–49
16. Uebe M, Ito A, Kameoka Y, Sato T, Tanaka K (2015) Fluorescence enhancement of nonfluorescent triphenylamine: a recipe to utilize carborane cluster substituents. Chem Phys Lett
633:190–194
17. Sato T, Shizu K, Kuga T, Tanaka K, Kaji H (2008) Electron–vibration interactions in carriertransport material: vibronic coupling density analysis in TPD. Chem Phys Lett 458:152–156
18. Shizu K, Sato T, Tanaka K, Kaji H (2010) Electron–vibration interactions in triphenylamine
cation: why are triphenylamine-based molecules good hole-transport materials? Chem Phys
Lett 486:130–136