期刊
CHEMICAL PHYSICS LETTERS
卷 793, 期 -, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.cplett.2022.139387
关键词
Auro-acetylene; C-Au center dot center dot center dot pi interaction; C-H center dot center dot center dot pi interaction; Aurophilic interaction; Gold-hydrogen analogy
资金
- CSIR [(01) 2891/17/EMR-II]
- Indian Institute of Technology Roorkee
Auro-acetylene clusters form stable cyclic structures through C-Au···π interactions.
The structure, stability, electronic and thermochemical properties of small clusters of auro-acetylenes (C2Au2) are investigated using dispersion-corrected density functional theoretical (DFT) method. The studies showed that auro-acetylene clusters are connected mainly via C-Au center dot center dot center dot pi interactions analogous to C-H center dot center dot center dot pi interactions in acetylene clusters. In the most stable structures of trimer and tetramer, each of the constituent unit acts both as a C-Au center dot center dot center dot pi donor and as a C-Au center dot center dot center dot pi acceptor forming cyclic structures akin to acetylene clusters. The studies also revealed that the C-Au center dot center dot center dot pi interactions are stronger than the aurophilic interactions forming the clusters.
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