Theoretical Prediction on the Reaction of Dimeric Ca Hydride [(BDI)Ca(μ‐H)]2 With 1,3‐Cyclopentadiene to Produce [(BDI)Ca(μ‐C5H5)]2: The Decisive Role of Aromatization

ABSTRACT This study explores the reaction mechanism between [(BDI)Ca(μ‐H)]2 and cyclopentadiene (C5H6). By analyzing the reaction pathways, it is found that compared with the traditional CaH/CC insertion reaction of polyenes with [(BDI)Ca(μ‐H)]2, C5H6 is more inclined to undergo a CaH/CH2 dehydro...

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Bibliographic Details
Published in:International journal of quantum chemistry 2024-09, Vol.124 (17), p.n/a
Main Authors: Liu, Nannan, Li, Hongfeng
Format: Article
Language:English
Subjects:
1,3‐cyclopentadiene
aromatization
Ca hydrides
Calcium compounds
Chemical synthesis
Cyclopentadiene
Dehydrogenation
Design factors
Dimers
Functional materials
Hydrides
insertion
Reaction mechanisms
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Summary:ABSTRACT This study explores the reaction mechanism between [(BDI)Ca(μ‐H)]2 and cyclopentadiene (C5H6). By analyzing the reaction pathways, it is found that compared with the traditional CaH/CC insertion reaction of polyenes with [(BDI)Ca(μ‐H)]2, C5H6 is more inclined to undergo a CaH/CH2 dehydrogenation reaction, resulting in more stable cyclopentadienyl complexes. The subsequent reactions also tend to continue with dehydrogenation to form dimeric complexes. The aromatization process of C5H6 is a key factor driving this reaction trend. This result provides a new perspective for understanding the catalytic behavior of calcium hydride derivatives and can help in the design and synthesis of new catalysts and functional materials based on such compounds. In the reaction with [(BDI)Ca(μ‐H)]2, cyclopentadiene (C5H6) prefers a CaH/CH2 dehydrogenation reaction rather than the traditional CaH/CC insertion reaction. The aromatization process of C5H6 is a key factor influencing this reaction trend.
ISSN:0020-7608
1097-461X
DOI:10.1002/qua.27477