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Chemical Aristocracy: He3 Dication and Analogous Noble-Gas-Exclusive Covalent Compounds

Araujo, Lucas, Fantuzzi, Felipe, Cardozo, Thiago M. (2024) Chemical Aristocracy: He3 Dication and Analogous Noble-Gas-Exclusive Covalent Compounds. The Journal of Physical Chemistry Letters, 15 (14). pp. 3757-3763. ISSN 1948-7185. (doi:10.1021/acs.jpclett.4c00826) (KAR id:105725)


Herein, we predict the first set of covalently bonded triatomic molecular compounds composed exclusively of noble gases. Using a combination of double-hybrid DFT, CCSD(T), and MRCI+Q calculations and a range of bonding analyses, we explored a set of 270 doubly charged triatomics, which included various combinations of noble gases and main group elements. This extensive exploration uncovered nine noble-gas-exclusive covalent compounds incorporating helium, neon, argon, or combinations thereof, exemplified by cases such as He32+ and related systems. This work brings to light a previously uncharted domain of noble gas chemistry, demonstrating the potential of noble gases in forming covalent molecular clusters.

Item Type: Article
DOI/Identification number: 10.1021/acs.jpclett.4c00826
Subjects: Q Science > QD Chemistry
Divisions: Divisions > Division of Natural Sciences > Chemistry and Forensics
Funders: National Council for Scientific and Technological Development (
University of Kent (
Depositing User: Felipe Fantuzzi
Date Deposited: 23 Apr 2024 10:41 UTC
Last Modified: 24 Apr 2024 10:13 UTC
Resource URI: (The current URI for this page, for reference purposes)

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