スガヤ トモアキ
Tomoaki Sugaya
菅谷 知明 所属 千葉工業大学 工学部 教育センター(工学部) 職種 教授 |
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言語種別 | 英語 |
発行・発表の年月 | 2019/10 |
形態種別 | 学術雑誌 |
標題 | Synthesis, X-ray structure, photophysical properties, and theoretical studies of six-membered cyclometalated iridium(III) complexes: revisiting Ir(pnbi)2(acac) |
執筆形態 | 共著 |
掲載誌名 | Dalton Transactions |
掲載区分 | 国外 |
出版社・発行元 | The Royal Society of Chemistry |
巻・号・頁 | 48(40),pp.15212-15219 |
著者・共著者 | Kie Yamada, Hirotoshi Mori, Tomoaki Sugaya, Makoto Tadokoro, Junichi Maeba, Koichi Nozaki, Masa-Aki Haga |
概要 | We have determined the X-ray structure of Ir(pnbi)2(acac) (pnbi = 2-phenanthren-9-yl-1-phenyl-1H-benzimidazole; acac = acetylacetonate), which exhibits a six-membered metallocycle around the Ir center. This result stands in sharp contrast to previously postulated structures of Ir(pnbi)2(acac), which assumed a five-membered metallocycle. In this paper, we focus on the relative stability of five- and six-membered Ir(C^N) ring structures. DFT calculations of the total energies of Ir-(C^N) complexes indicated that six-membered structures are more stable when bulky substituents are present in the benzimidazole unit. When the phenanthrene group of pnbi was replaced with a naphthalene moiety, DFT calculations predicted that five-membered cycles are more stable than six-membered rings, which was confirmed experimentally by a single-crystal X-ray diffraction analysis. |
DOI | 10.1039/c9dt03392k |
ISSN | 1477-9234 |
PMID | 31577291 |