Coordination of noble gases by alkali‐metal‐like superatom cation Be3B

Quantum chemical calculations were carried out to investigate the noble gas binding ability of Be3B+ cluster. Calculations reveal that heavier noble gas atoms (ArXe) form stable complexes with this cluster. Detailed bonding analyses reveal that the noble gas atoms act as donor fragment in the forma...

Full description

Saved in:
Bibliographic Details
Published in:Journal of computational chemistry 2023-07, Vol.44 (20), p.1733-1739
Main Authors: Yashmin, Farnaz, Mazumder, Lakhya J., Sharma, Rohan, Sharma, Pankaz K.
Format: Article
Language:English
Subjects:
Chemical bonds
Clusters
DFT calculation
donor–acceptor bond
Mathematical analysis
noble gas
Quantum chemistry
Rare gases
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:Quantum chemical calculations were carried out to investigate the noble gas binding ability of Be3B+ cluster. Calculations reveal that heavier noble gas atoms (ArXe) form stable complexes with this cluster. Detailed bonding analyses reveal that the noble gas atoms act as donor fragment in the formation of Ng → Be donor–acceptor bonds. Three noble gas atoms can consecutively form bonds with the Be atom of the Be3B+ cluster. Quantum chemical calculations predict the presence of donor–acceptor type interaction between BBe3+ species and noble gas atoms.
ISSN:0192-8651
1096-987X
DOI:10.1002/jcc.27122