Art

J-GLOBAL ID：202002272227281916   Reference number：20A0449044

Excited-state photocycodimerization of 6-azauracil to oxazetidine cyclodimer: A mechanism elucidation in water surroundings

6-アザウラシルのオキサアゼチジン環状二量体への励起状態光環化二量化 水環境における機構解明【JST・京大機械翻訳】

Author (3)： Delchev Vassil B. (University of Plovdiv “Paisii Hilendarski”, Faculty of Chemistry, Tzar Asen 24, 4000, Plovdiv, Bulgaria) ,  Horkel Ernst (TU-Wien, Faculty of Technical Chemistry, Institute of Applied Synthetic Chemistry, Getreidemarkt 9, 1060, Wien, Austria) ,  Svatunek Dennis (TU-Wien, Faculty of Technical Chemistry, Institute of Applied Synthetic Chemistry, Getreidemarkt 9, 1060, Wien, Austria)
Material： Journal of Molecular Structure  (Journal of Molecular Structure (THEOCHEM))
Volume： 1205  Page： Null  Publication year： 2020 
JST Material Number： B0948B  ISSN： 0022-2860  Document type： Article
Article type： 原著論文  Country of issue： Netherlands (NLD)  Language： ENGLISH (EN)

Abstract/Point： The crystal structure of 6-aza...

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Thesaurus term： functional ,  *dimerization ,  polarization(phenomenon) ,  reaction path ,  *dimer ,  *excited state ,  *cyclization reaction ,  density functional method ,  basis set ,  crystal structure ,  *photocyclization ,  nitrogen heterocyclic compound ,  hydroxy compound
Semi thesaurus term： 円錐交差 ,  粉末X線回折 ,  *水環境 , 【Automatic Indexing@JST】

Author keywords (5)： 6-Azauracil ,  Conical intersection ,  Crystal structure ,  Excited states ,  TD DFT calculations

JST classification (3)： Electronic structure of molecules  (BH05010Q) ,  Other organic reactions  (CF02100O) ,  Basic research of other drugs acting on central nervous system  (GW03120U)

Substance index (1)： 6-Azauracil

Terms in the title (5)： 6-アザウラシル ,  環状二量体 ,  励起状態 ,  光環化 ,  水環境