| Project/Area Number |
16K05751
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Multi-year Fund |
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| Section | 一般 |
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| Research Field |
Functional solid state chemistry
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| Research Institution | Yamaguchi University |
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Principal Investigator |
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| Research Collaborator |
Fujimoto Hitoshi
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| Project Period (FY) |
2016-04-01 – 2019-03-31
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| Project Status |
Completed (Fiscal Year 2018)
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| Budget Amount *help |
¥4,940,000 (Direct Cost: ¥3,800,000、Indirect Cost: ¥1,140,000)
Fiscal Year 2018: ¥650,000 (Direct Cost: ¥500,000、Indirect Cost: ¥150,000)
Fiscal Year 2017: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000)
Fiscal Year 2016: ¥3,380,000 (Direct Cost: ¥2,600,000、Indirect Cost: ¥780,000)
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| Keywords | 計算化学 / 複合物性 / 混晶 / 分子設計 |
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| Outline of Final Research Achievements |
We evaluated the possibility that LiPc forms mixed crystal structure with other MPc. In the case of CuPc and FePc, X- and β-type model dimers of mixed crystal structures were stability obtained by theoretical calculation. There was not the interaction between unpaired electrons in the model dimer of mixed crystal structures in LiPc and CuPc. However, there was the π-d electron interaction between unpaired electrons in the model dimer of mixed crystal structures in LiPc and FePc. In the absorption spectra of the model dimer of mixed crystal structure in LiPc and FePc calculated by TDDFT method, an absorption band not appearing in a pure crystal system was observed at 1.0 eV or less. When the designed mixed crystal was synthesized, a mixed crystal film of X-type structure between LiPc and CuPc was produced. These observed spectra were similar to those by theoretical calculation.
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| Academic Significance and Societal Importance of the Research Achievements |
本研究では，分子間π-d電子相互作用を持つ混晶構造を計算化学により設計し，実際に合成し作製することを目的として行った。分子間π-d電子相互作用を持つ混晶構造の設計は可能となった。また，一種類ではあるが，実際に設計した混晶を合成することに成功し，計算化学と実験化学の新たな可能性を見出した点は非常に学術的意義が高いと考える。さらに設計した混晶の合成を進めていき，研究期間内に吸収スペクトルしかできなかった物性評価を行うことで，新たな機能性材料としての可能性も考えられる。本研究を遂行することで，新規フタロシアニン系材料創出への新たな一歩となるものと確信しており，この点からも社会的意義も高いと考える。
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