二聚氢化钙[(BDI)Ca(μ-H)]2 与 1,3-环戊二烯反应生成[(BDI)Ca(μ-C5H5)]2 的理论预测：芳香化的决定性作用

IF 2.3 3区化学 Q3 CHEMISTRY, PHYSICAL

International Journal of Quantum Chemistry Pub Date : 2024-09-04 DOI:10.1002/qua.27477

Nannan Liu, Hongfeng Li

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引用次数: 0

摘要

本研究探讨了[(BDI)Ca(μ-H)]2 与环戊二烯（C5H6）的反应机理。通过分析反应途径发现，与传统的多烯与[(BDI)Ca(μ-H)]2 的 CaH/CC 插入反应相比，C5H6 更倾向于发生 CaH/CH2 脱氢反应，从而生成更稳定的环戊二烯络合物。随后的反应也倾向于继续脱氢，形成二聚络合物。C5H6 的芳香化过程是推动这一反应趋势的关键因素。这一结果为理解氢化钙衍生物的催化行为提供了新的视角，有助于设计和合成基于此类化合物的新型催化剂和功能材料。

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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

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.

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来源期刊

International Journal of Quantum Chemistry 化学-数学跨学科应用

CiteScore

4.70

自引率

4.50%

发文量

185

审稿时长

2 months

期刊介绍： Since its first formulation quantum chemistry has provided the conceptual and terminological framework necessary to understand atoms, molecules and the condensed matter. Over the past decades synergistic advances in the methodological developments, software and hardware have transformed quantum chemistry in a truly interdisciplinary science that has expanded beyond its traditional core of molecular sciences to fields as diverse as chemistry and catalysis, biophysics, nanotechnology and material science.