Noble Gas in a Ring
| Autor: | Ya-Jyun Shih, Wei-Te Lin, Wei-Ping Hu, Tzu-Jeng Hsu |
|---|---|
| Rok vydání: | 2021 |
| Předmět: |
Materials science
Pharmaceutical Science stability of noble-gas molecules noble-gas chemistry Electronic structure 010402 general chemistry Ring (chemistry) 01 natural sciences Article Dissociation (chemistry) Analytical Chemistry QD241-441 0103 physical sciences Drug Discovery Atom Molecule Physical and Theoretical Chemistry 010304 chemical physics Organic Chemistry Noble gas cyclic molecules bonding of noble gas 0104 chemical sciences Chemistry (miscellaneous) Covalent bond Molecular Medicine Physical chemistry Density functional theory |
| Zdroj: | Molecules, Vol 26, Iss 4677, p 4677 (2021) Molecules Volume 26 Issue 15 |
| ISSN: | 1420-3049 |
| DOI: | 10.3390/molecules26154677 |
| Popis: | We have designed a new type of molecule with a noble gas (Ng = Kr and Xe) atom in a six-membered ring. Their structures and stability have been studied by density functional theory and by correlated electronic structure calculations. The results showed that the six-membered ring is planar with very short Ng–O and Ng–N polar covalent bonds. The calculated energy barriers for all the unimolecular dissociation pathways are higher than 20 and 35 kcal/mol for Ng = Kr and Xe, respectively. The current study suggests that these molecules and their derivatives might be synthesized and observable at cryogenic conditions. |
| Databáze: | OpenAIRE |
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