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


ABSTRACT: 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.

SUBMITTER: Araujo L 

PROVIDER: S-EPMC11017316 | biostudies-literature | 2024 Apr

REPOSITORIES: biostudies-literature

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Chemical Aristocracy: He<sub>3</sub> Dication and Analogous Noble-Gas-Exclusive Covalent Compounds.

Araujo Lucas L   Fantuzzi Felipe F   Cardozo Thiago M TM  

The journal of physical chemistry letters 20240329 14


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, ex  ...[more]

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