Molecular Design and Research of the Electronic Properties of Polymers Based on Element-Blocks

• Project Area: Creation of Element-Block Polymer Materials
• Project/Area Number: 24102014
• Research Category: Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)
• Allocation Type: Single-year Grants
• Review Section: Science and Engineering
• Research Institution: Kyoto University
• Principal Investigator: TANAKA KAZUYOSHI 京都大学, 福井謙一記念研究センター, 研究員 (90155119)
• Co-Investigator(Kenkyū-buntansha): 笛野 博之 京都大学, 工学(系)研究科(研究院), 助教 (30212179)
• Project Period (FY): 2012-06-28 – 2017-03-31
• Project Status: Completed (Fiscal Year 2016)
• Budget Amount: ¥44,850,000 (Direct Cost: ¥34,500,000、Indirect Cost: ¥10,350,000); Fiscal Year 2016: ¥8,320,000 (Direct Cost: ¥6,400,000、Indirect Cost: ¥1,920,000); Fiscal Year 2015: ¥8,320,000 (Direct Cost: ¥6,400,000、Indirect Cost: ¥1,920,000); Fiscal Year 2014: ¥8,450,000 (Direct Cost: ¥6,500,000、Indirect Cost: ¥1,950,000); Fiscal Year 2013: ¥8,320,000 (Direct Cost: ¥6,400,000、Indirect Cost: ¥1,920,000); Fiscal Year 2012: ¥11,440,000 (Direct Cost: ¥8,800,000、Indirect Cost: ¥2,640,000)
• Keywords: 電子状態 / 電子物性 / 高分子 / 量子化学 / 理論化学 / 計算化学 / 量子機能材料 / 理論化学的シミュレーション / 分子構造 / 結晶軌道 / バンド構造 / 結晶軌道相 / 元素ブロックの反応性 / ヘテロ元素 / 分子設計 / 元素化学 / 高分子構造・物性 / 超分子化学 / 光物性 / 複合材料・物性 / 分子軌道 / 理論化学シミュレーション / 電子の有効質量

Outline of Final Research Achievements

Simulation based on the theoretical chemistry was performed with respect to polymers containing element blocks and information on the electronic structures of those was afforded for the intragroup and intergroup collaborations throughout this Scientific Research on Innovative Areas. Analyses of the fundamental electronic states have been successfully carried on with the use of both molecular orbital and crystal orbital calculations and search and conjecture on electronic property and function have been effectively attempted as well. By doing these, active assistance has been provided with from the theoretical aspects for the whole researches on creation of polymer materials containing elemental blocks as well.

Research Products

• [Journal Article] Borophosphonate cages as element-blocks: Ab initio calculation of the electronic structure of a simple borophosphonate, [HPO3BH]4, and synthesis of two novel borophosphonate cages with polymerizable groups (2017)
  • Author(s): Julian Zapico,Marie Shirai,Ryo Sugiura,Naokazu Idota,Hiroyuki Fueno,Kazuyoshi Tanaka,Yoshiyuki Sugahara
  • Journal Title: Chem.Lett. Volume: 46 Issue: 2 Pages: 181-184
  • DOI: 10.1246/cl.160913
  • NAID: 130005317060
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Stereoisomerization of 1,4-Dihydroarsininenetetracarboxylic Acid Diimides under Non-Acidic Condition from Cis- to Trans-Forms (2017)
  • Author(s): K. Naka, T. Kato, K. Abe, M. Ishidoshiro, S. Nishiyama, S. Tanaka, H. Imoto, S. Watase, K. Matsukawa, H. Fueno, K. Tanaka
  • Journal Title: HETEROCYCLES Volume: 94 Issue: 5 Pages: 923-923
  • DOI: 10.3987/com-17-13699
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Color Tuning of Alternating Conjugated Polymers Composed of Pentaazaphenarene by Modulating Their Unique Electronic Structures Involving Isolated-LUMOs (2016)
  • Author(s): H. Watanabe, M. Hirose, K. Tanaka, K. Tanaka, Y. Chujo
  • Journal Title: Polymer Chemistry Volume: 7 Issue: 22 Pages: 3674-3680
  • DOI: 10.1039/c6py00685j
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Arsole-containing π-conjugated polymer by post-element-transformation technique (2016)
  • Author(s): Matsumura, Y.; Ishidoshiro, M.; Irie, Y.; Imoto, H.; Naka, K.; Tanaka, K.; Inagi, S.; Tomita, I.
  • Journal Title: Angew. Chem. Int. Ed. Volume: 55 Issue: 48 Pages: 15040-15043
  • DOI: 10.1002/anie.201608404
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Radical Cation of an Oligoarylamine Having a Nitroxide Radical Substituent: A Coexistent Molecular System of Localized and Delocalized Spins (2016)
  • Author(s): A. Ito, R. Kurata, Y. Noma, Y. Hirao, K. Tanaka
  • Journal Title: Journal of Organic Chemistry Volume: 81 Issue: 22 Pages: 11416-11420
  • DOI: 10.1021/acs.joc.6b02037
  • Peer Reviewed
• [Journal Article] Enhanced electroluminescence from a thermally activated delayed-fluorescence emitter by suppressing nonradiative decay (2015)
  • Author(s): Katsuyuki Shizu Motoyuki Uejima Hiroko Nakamura Tohru Sato Kazuyoshi Tanaka Hironori Kaji Chihaya Adachi
  • Journal Title: Phys. Rev. Appl. Volume: 3 Issue: 1 Pages: 0140011-7
  • DOI: 10.1103/physrevapplied.3.014001
  • Peer Reviewed
• [Journal Article] Synthesis and Characterization of Heterofluorenes Containing Four-Coordinated Group 13 Elements: Theoretical and Experimental Analyses and Comparison of Structures, Optical Properties and Electronic States (2015)
  • Author(s): 松本拓也、田中一生、田中一義、中條善樹
  • Journal Title: Dalton Transactions Volume: 44 Issue: 18 Pages: 8697-8707
  • DOI: 10.1039/c5dt00718f
  • Peer Reviewed
• [Journal Article] A Triphenylamine with Two Phenoxy Radicals Having Unusual Bonding Patterns and a Closed-Shell Electronic State (2015)
  • Author(s): Sakamaki, D.; Yano, S.; Kobashi, T.; Seki, S.; Kurahashi, T.; Matsubara, S.; Ito, A.; Tanaka, K
  • Journal Title: Angew. Chem. Int. Ed. Volume: 54 Issue: 28 Pages: 8267-8270
  • DOI: 10.1002/anie.201502949
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Luminescent Coordination Glass: Remarkable Morphological Strategy for Assembled Eu(III) Complexes (2015)
  • Author(s): Y. Hasegawa
  • Journal Title: Inorg. Chem. Volume: 54 Issue: 9 Pages: 4364-4370
  • DOI: 10.1021/acs.inorgchem.5b00145
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] para-Bisvinylhexaisobutyl-Substituted T8 Caged Monomer: Synthesis and Hydrosilylation Polymerization (2015)
  • Author(s): Maegawa, T.; Irie, Y. Imoto, H.; Fueno, H.; Tanaka, K.; Naka, K.
  • Journal Title: Polym. Chem. Volume: 6 Issue: 43 Pages: 7500-7504
  • DOI: 10.1039/c5py01262g
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Strategy for Designing Electron Donors for Thermally Activated Delayed Fluorescence Emitters (2015)
  • Author(s): K. Shizu, H. Tanaka, M. Uejima, T. Sato, K. Tanaka, H. Kaji, C. Adachi
  • Journal Title: Journal of Physical Chemistry C Volume: 119 Issue: 3 Pages: 1291-1297
  • DOI: 10.1021/jp511061t
  • Peer Reviewed
• [Journal Article] Highly Coplanar (E)-1,2-Di(1-naphthyl)disilene Involving a Distinct CH-pai Interaction with the Perpendicularly Oriented Protecting Eind Group (2014)
  • Author(s): M. Kobayashi, N. Hayakawa, K. Nakabayashi, T. Matsuo, D. Hashizume, H. Fueno, K. Tanaka, K. Tamao
  • Journal Title: Chemistry Letters Volume: 43 Issue: 4 Pages: 432-434
  • DOI: 10.1246/cl.131043
  • NAID: 130004868044
  • Peer Reviewed
• [Journal Article] Quantum Yield in Blue-Emitting Anthracene Derivatives: Vibronic Coupling Density and Transition Dipole Moment Density (2014)
  • Author(s): M. Uejima, T. Sato, D. Yokoyama, K. Tanaka, J. -W. Park
  • Journal Title: Physical Chemistry Chemical Physics Volume: 16 Issue: 27 Pages: 14244-14256
  • DOI: 10.1039/c4cp01428f
  • Peer Reviewed
• [Journal Article] Synthesis and polymerization of a para-disubstituted T8-caged hexaisobutyl-POSS monomer (2014)
  • Author(s): Maegawa, T.; Irie, Y.; Fueno, H.; Tanaka, K.
  • Journal Title: Chem. Lett Volume: 43 Issue: 10 Pages: 1532-1534
  • DOI: 10.1246/cl.140515
  • NAID: 130004693821
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Synthesis of Conjugated Polymers Containing Gallium Atoms and Evaluation of Conjugation though Four-coordinate Gallium Atoms (2014)
  • Author(s): 松本拓也、大西美伸、田中一生、笛野博之、田中一義、中條善樹
  • Journal Title: Chemical Communications Volume: 50 Issue: 99 Pages: 15740-15743
  • DOI: 10.1039/c4cc07865a
  • Peer Reviewed
• [Journal Article] Preparation of D-A Polymer with Disilanobithiophene as New Donor Component and Application to High-voltage Bulk Heterojunction Polymer Solar Cell (2014)
  • Author(s): J. Ohshita
  • Journal Title: Polym. Chem. Volume: 5 Issue: 2 Pages: 346-349
  • DOI: 10.1039/c3py01157g
  • Peer Reviewed
• [Journal Article] Vibronic Coupling Density Analysis for the Chain-length Dependence of Reorganization Eneriges in Oligofluorenes: A Comparative Study with Oligothiophenes (2013)
  • Author(s): M. Uejima, T. Sato, K. Tanaka, H. Kaji
  • Journal Title: Physical Chemistry Chemical Physics: PCCP Volume: 15 Issue: 33 Pages: 14006-14016
  • DOI: 10.1039/c3cp51592c
  • Peer Reviewed
• [Journal Article] Vibronic Couplings in C60 Derivatives for Organic Photovoltaics (2013)
  • Author(s): N. Iwahara, T. Sato, K. Tanaka, H. Kaji
  • Journal Title: Chemical Physics Letters Volume: 590 Pages: 169-174
  • DOI: 10.1016/j.cplett.2013.10.083
  • Peer Reviewed
• [Journal Article] Theoretical Design for Carrier-Transporting Molecules in View of Vibronic Couplings (2012)
  • Author(s): T. Sato, K. Shizu, K. Tanaka, H. Kaji
  • Journal Title: J. Photonics for Energy Volume: 2 Pages: 0212011-10
  • Peer Reviewed
• [Journal Article] Germanone as the First Isolated Heavy Ketone with a Terminal Oxygen Atom (2012)
  • Author(s): L.Li, 他6名
  • Journal Title: Nature Chemistry Volume: (印刷中) Issue: 5 Pages: 361-365
  • DOI: 10.1038/nchem.1305
  • Peer Reviewed
• [Journal Article] Electronic Spectra of Cycl[3.3.2]azine and Related Compounds: Solvent Effect on Vibronic Couplings (2012)
  • Author(s): Y.Shigemitsu, M.Uejima, T.Sato, K.Tanaka, Y.Tominaga
  • Journal Title: Journal of Physical Chemistry A Volume: 116 Issue: 36 Pages: 12041-12048
  • DOI: 10.1021/jp305148x
  • Peer Reviewed
• [Presentation] Borophosphonate Cages as Element-Blocks: Ab Initio Study of Simple [HPO3BH]4 and Synthesis of Two Novel Polymerizable Borophosphonate Cages (2017)
  • Author(s): J. Zapico, K. Tanaka, Y. Sugahara
  • Organizer: 日本化学会第97春季年会(2017) アジア国際シンポジウム
  • Place of Presentation: 慶應義塾大学日吉キャンパス（横浜）
  • Year and Date: 2017-03-16
  • Int'l Joint Research / Invited
• [Presentation] Pentaazaphenarene Based π-Conjugated System (2016)
  • Author(s): H. Watanabe, M. Hirose, K. Tanaka, K. Tanaka, Y. Chujo
  • Organizer: The 11th SPSJ International Polymer Conference (IPC 2016)
  • Place of Presentation: 福岡国際会議場（福岡）
  • Year and Date: 2016-12-13
  • Int'l Joint Research
• [Presentation] Dawn of Electronic-Structure Study of CNT and Its Relatives (2016)
  • Author(s): K. Tanaka
  • Organizer: 2016-CNT25 (International Symposium on Carbon Nanotube in Commemoration of Its Quarter-Century Anniversary)
  • Place of Presentation: 東京工業大学（東京）
  • Year and Date: 2016-11-15
  • Int'l Joint Research / Invited
• [Presentation] ペンタアザフェナレンを含む共役系高分子の合成とその電子状態 (2016)
  • Author(s): 渡辺浩行, 広瀬仁敬, 田中一義, 田中一生, 中條善樹
  • Organizer: 第65回高分子討論会
  • Place of Presentation: 神奈川大学（横浜）
  • Year and Date: 2016-09-14
• [Presentation] 計算科学に基づく高分子材料設計 (2015)
  • Author(s): 田中一義
  • Organizer: 高分子討論会
  • Place of Presentation: 東北大学
  • Year and Date: 2015-09-15
  • Invited
• [Presentation] Ru錯体を側鎖とするポリエンによるCO2光還元反応設計 (2015)
  • Author(s): 田中一義
  • Organizer: 日本化学会第95春季年会
  • Place of Presentation: 日本大学船橋
  • Year and Date: 2015-03-26 – 2015-03-29
  • Invited
• [Presentation] POSSブロックを含む高分子磁性体の設計に向けて (2014)
  • Author(s): 田中一義
  • Organizer: 第63回高分子討論会
  • Place of Presentation: 長崎大学
  • Year and Date: 2014-09-24 – 2014-09-26
• [Presentation] Vibronic Interaction Analysis and Its Application to Molecular Electronics (2012)
  • Author(s): K. Tanaka
  • Organizer: World Networking of Frontier Scientist Workshop (WNFSW)
  • Place of Presentation: Seoul
  • Year and Date: 2012-12-17
  • Invited
• [Presentation] 主鎖中にカルボランブロックを含む高分子の設計と電子状態
  • Author(s): 笛野 博之
  • Organizer: 第62回高分子討論会
  • Place of Presentation: 金沢大学（金沢市角間町）
  • Invited
• [Presentation] グラフェンの電子物性およびデバイス展開への可能性
  • Author(s): 田中 一義
  • Organizer: 日本化学会第94回春季年会
  • Place of Presentation: 名古屋大学（名古屋市千種区）
  • Invited
• [Remarks] 京都大学福井謙一記念研究センター
  • URL: http://www.fukui.kyoto-u.ac.jp/
• [Remarks] 京都大学工学研究科田中一義研究室ホームページ
  • URL: http://www.moleng.kyoto-u.ac.jp/~moleng_03/index_J.html
• [Remarks] 京都大学工学研究科田中一義研究室ホームページ
  • URL: http://www.moleng.kyoto-u.ac.jp/~moleng_03/index_J.html
• [Remarks] 量子機能化学研究室ホームページ
  • URL: http://www.moleng.kyoto-u.ac.jp/~moleng_03/index_J.html