Thermally induced inter-ring haptotropic rearrangements in π-complexes of molybdenum with nitrogen containing polyaromatic heterocycles: A DFT study

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• 作者：Evgenii O. Fetisov^a ; ¹ ; Igor P. Gloriozov^a ; Mikhail S. Nechaev^a ; ^b ; ^c ; Samia Kahlal^d ; Jean-Yves Saillard^d ; ^{saillard@univ-rennes1.fr} ; Yuri F. Oprunenko^a ; ^{oprunenko@org.chem.msu.ru}
• 关键词：Polyaromatic ligands ; Heteroatoms ; Molybdenum ; Haptotropic shifts ; DFT
• 刊名：Journal of Organometallic Chemistry
• 出版年：2017
• 出版时间：15 February 2017
• 年：2017
• 卷：830
• 期：Complete
• 页码：212-218
• 全文大小：1602 K
• 卷排序：830

文摘

The heteroatom highly facilitates IRHR in a quinoline Mo complex. The N lone pair participates to the transition state stabilization. The position(s) of nitrogen atom(s) on the heterocyclic ligand is (are) crucial.