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

ABSTRACTThis 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.