Reaction mechanism in the mechanochemical synthesis of dibenzophenazine: application of vibronic coupling density analysis

TETRAHEDRON LETTERS

卷:54

Article

Haruta, Naoki¹  Sato, Tohru^1,2  Tanaka, Kazuyoshi¹  Baron, Michel³ 

[1] Kyoto Univ, Dept Mol Engn, Grad Sch Engn, Nishikyo Ku, Kyoto 6158510, Japan

[2] Kyoto Univ, Unit Elements Strategy Initiat Catalysts & Batter, Nishikyo Ku, Kyoto 6158510, Japan

[3] Univ Toulouse, Mines Albi, CNRS UMR 5302, Ctr Rapsodee, F-81013 Albi 09, France

关键词: Mechanochemistry;    Dibenzophenazine;    Vibronic coupling;    Vibronic coupling density;    Frontier orbital theory;   

DOI  :  10.1016/j.tetlet.2013.08.114

来源: Elsevier

【 摘 要 】

The reaction mechanism for mechanochemical synthesis of dibenzophenazine was theoretically investigated in terms of the vibronic coupling density, which describes the interactions between electrons and nuclear motions. The concept theoretically indicates experimentally observed reactive sites that cannot be explained by the conventional frontier orbital theory. The results of vibronic coupling density analysis suggested the difference between reaction mechanisms under thermal and mechanochemical conditions. (C) 2013 Elsevier Ltd. All rights reserved.

【 授权许可】

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