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Influence of intermolecular interactions on solid state luminescence of imidazopyridines: theoretical interpretations using FMO-TDDFT and ONIOM approaches
http://hdl.handle.net/10069/34704
http://hdl.handle.net/10069/34704740fca92-0e2e-4d7d-a552-083bbb26202f
| 名前 / ファイル | ライセンス | アクション |
|---|---|---|
PCCP16_14388.pdf (2.5 MB)
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| Item type | 学術雑誌論文 / Journal Article(1) | |||||
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| 公開日 | 2015-07-29 | |||||
| タイトル | ||||||
| タイトル | Influence of intermolecular interactions on solid state luminescence of imidazopyridines: theoretical interpretations using FMO-TDDFT and ONIOM approaches | |||||
| 言語 | ||||||
| 言語 | eng | |||||
| 資源タイプ | ||||||
| 資源タイプ識別子 | http://purl.org/coar/resource_type/c_6501 | |||||
| 資源タイプ | journal article | |||||
| 著者 |
Shigemitsu, Yasuhiro
× Shigemitsu, Yasuhiro× Mutai, Toshiki× Houjou, Hirohiko× Araki, Koji |
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| 抄録 | ||||||
| 内容記述タイプ | Abstract | |||||
| 内容記述 | 6-Cyano-2-(2′-hydroxyphenyl)imidazo[1,2-a]-pyridine (6CN-HPIP) shows polymorph-dependent luminescence with the three different crystal forms exhibiting the packing-controlled tuning of bright colors, orange, yellow, and red. The distinctive emission in aggregated states was treated with finite cluster models and analyzed by means of quantum chemistry calculations. The influence of structural displacements and intermolecular interactions in the crystalline state on solid state luminescence was examined in detail using the Fragment Molecular Orbital (FMO) scheme, suitable for studies of aggregated molecular systems. The FMO pair interaction analysis of the S1-S 0 emission maxima indicated that the intermolecular side-to-side interactions cause hypsochromic shifts; facial interactions induce bathochromic shifts; and crystal packing effects in total induce hypsochromic shifts. The FMO predictions of the emission maxima offered qualitatively satisfactory agreements with the experiments. However, the small cluster models including up to 17 molecules did not reach quantitative convergence, i.e., the emission colour order among them was not well reproduced. | |||||
| 書誌情報 |
Physical Chemistry Chemical Physics 巻 16, 号 28, p. 14388-14395, 発行日 2014-07-28 |
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| 出版者 | ||||||
| 出版者 | Royal Society of Chemistry | |||||
| ISSN | ||||||
| 収録物識別子タイプ | ISSN | |||||
| 収録物識別子 | 14639076 | |||||
| EISSN | ||||||
| 収録物識別子タイプ | ISSN | |||||
| 収録物識別子 | 14639084 | |||||
| DOI | ||||||
| 関連タイプ | isVersionOf | |||||
| 識別子タイプ | DOI | |||||
| 関連識別子 | 10.1039/c3cp55461a | |||||
| 権利 | ||||||
| 権利情報 | c the Partner Organisations 2014. | |||||
| 著者版フラグ | ||||||
| 出版タイプ | AM | |||||
| 出版タイプResource | http://purl.org/coar/version/c_ab4af688f83e57aa | |||||
| 引用 | ||||||
| 内容記述タイプ | Other | |||||
| 内容記述 | Physical Chemistry Chemical Physics, 16(28), pp.14388-14395; 2014 | |||||
