B3C2H5 结构对惰性气体吸附的密度泛函理论研究

IF 2.4 3区化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR

Polyhedron Pub Date : 2024-10-21 DOI:10.1016/j.poly.2024.117266

Esraa Kareem Sehen Bany Mshatat , Morteza Rouhani , Hamid Saeidian

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引用次数: 0

摘要

为了研究 B3C2H5 团簇与惰性气体的结合亲和力，我们进行了量子化学计算。结果表明，惰性气体原子，尤其是 Xe 和 Kr 等较重的惰性气体原子，可以与该簇形成稳定的络合物。对相互作用机理的详细分析表明，惰性气体原子在形成 Ng@B3C2H5、2Ng@B3C2H5 和 3Ng@B3C2H5 供体-受体复合物的过程中充当供体片段。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Density functional theory investigation for noble gases adsorption on B3C2H5 structure

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Density functional theory investigation for noble gases adsorption on B3C2H5 structure

Quantum chemical calculations were performed to study the binding affinity of the B₃C₂H₅ cluster with noble gases. The results indicate that noble gas atoms especially the heavier ones such as Xe and Kr can form stable complexes with this cluster. Detailed analysis of the interaction mechanism reveals that the noble gas atoms serve as donor fragments in the formation of Ng@B₃C₂H₅, 2Ng@B₃C₂H₅, and 3Ng@B₃C₂H₅ donor–acceptor complexes.

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来源期刊

Polyhedron 化学-晶体学

CiteScore

4.90

自引率

7.70%

发文量

515

审稿时长

2 months

期刊介绍： Polyhedron publishes original, fundamental, experimental and theoretical work of the highest quality in all the major areas of inorganic chemistry. This includes synthetic chemistry, coordination chemistry, organometallic chemistry, bioinorganic chemistry, and solid-state and materials chemistry. Papers should be significant pieces of work, and all new compounds must be appropriately characterized. The inclusion of single-crystal X-ray structural data is strongly encouraged, but papers reporting only the X-ray structure determination of a single compound will usually not be considered. Papers on solid-state or materials chemistry will be expected to have a significant molecular chemistry component (such as the synthesis and characterization of the molecular precursors and/or a systematic study of the use of different precursors or reaction conditions) or demonstrate a cutting-edge application (for example inorganic materials for energy applications). Papers dealing only with stability constants are not considered.