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J-GLOBAL ID：201902273669233894   Reference number：19A2302867

Dependence of Absorption and Emission Spectra on Polymorphs of Gold(I) Isocyanide Complexes: Theoretical Study with QM/MM Approach

金(I)イソシアニド錯体の多形に対する吸収および発光スペクトルの依存性 QM/MM法による理論的研究【JST・京大機械翻訳】

Author (6)： Aono Shinji (Fukui Institute for Fundamental Chemistry, Kyoto University, Japan) ,  Seki Tomohiro (Division of Applied Chemistry, Graduate School of Engineering, Hokkaido University, Hokkaido, Japan) ,  Seki Tomohiro (Institute for Chemical Reaction Design and Discovery (WPI-ICReDD), Hokkaido University, Hokkaido, Japan) ,  Ito Hajime (Division of Applied Chemistry, Graduate School of Engineering, Hokkaido University, Hokkaido, Japan) ,  Ito Hajime (Institute for Chemical Reaction Design and Discovery (WPI-ICReDD), Hokkaido University, Hokkaido, Japan) ,  Sakaki Shigeyoshi (Fukui Institute for Fundamental Chemistry, Kyoto University, Japan)
Material： Journal of Physical Chemistry C  (Journal of Physical Chemistry C. Energy Conversion and Storage, Optical and Electronic Devices, Interfaces, Nanomaterials, and Hard Matter)
Volume： 123  Issue： 8  Page： 4773-4794  Publication year： 2019 
JST Material Number： W1877A  ISSN： 1932-7447  CODEN： JPCCCK  Document type： Article
Article type： 原著論文  Country of issue： United States (USA)  Language： ENGLISH (EN)

Abstract/Point： We theoretically investigated ...

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Thesaurus term： phase transition ,  interaction ,  sigma orbital ,  charge transfer ,  crystal ,  characterization ,  excited state ,  *emission spectrum ,  optimization ,  energy level ,  single crystal ,  solvation ,  triplet ,  calculation ,  angle of torsion ,  modification

JST classification (5)： Complexes of 9 and 10 groups  (CE01050Y) ,  Atomic and molecular clusters  (BH09030O) ,  Electronic structure of molecules  (BH05010Q) ,  Fluorescence and phoshorescence compounds and complex molecules  (BH06062I) ,  Luminescence of complex compounds  (BM08095R)

Terms in the title (9)： 金 ,  イソシアニド ,  錯体 ,  多形 ,  発光スペクトル ,  依存性 ,  MM法 ,  理論 ,  研究