Theoretical Prediction on the New Types of Noble Gas Containing Anions OBONgO− and OCNNgO− (Ng=He, Ar, Kr and Xe)

Tsai, Cheng-Cheng; Lu, Yu‐Wei; Hu, Wei–Ping

doi:10.3390/molecules25245839

Cited by 5 publications

(8 citation statements)

References 48 publications

(34 reference statements)

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“…At the MP2/aptz level, the calculated Ng–N distances are 0.07–0.10 Å shorter, and the Ng–O distances are 0.04–0.06 Å shorter. These bonds are short compared with earlier studies [ 21 , 38 , 39 , 40 ] and can be assigned as double bonds. All other structural parameters are similar for Ng = Kr and Xe, with corresponding bond lengths within 0.005 Å and bond angles within 4 degrees at both theoretical levels.…”

Section: Resultscontrasting

confidence: 52%

Noble Gas in a Ring

et al. 2021

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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.

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Section: Resultscontrasting

confidence: 52%

Noble Gas in a Ring

et al. 2021

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“…It is, finally, of interest to mention a peculiar group of anions containing Ar, Ne, and even He fixed into quite compact structures [114–122] . First emerged species were the linear FNgO − (Ng=He, Ar, Kr) shown in Figure 12, located by Hu and his coworkers [114] as energy minima on the singlet PES.…”

Section: Chemistry In Silico: Ng Anions Predicted By Theorymentioning

confidence: 99%

Noble Gas Anions: An Overview of Strategies and Bonding Motifs

Borocci,

Grandinetti,

Sanna

et al. 2024

Chemistry An Asian Journal

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This review article aims to provide an overview of the strategies employed to prepare noble gas anions under different environments and experimental conditions, and of the bonding motifs typically occurring in these species. Observed systems include anions fixed into synthesized salts, detected in the gas phase or in high‐pressure devices. The major role of the theoretical calculations is also highlighted, not only in support of the experiments, but also as effective in predicting still unreported species. The chemistry of noble gas anions overall appears as a varied and rich paint, offering fascinating opportunities for both experimentalists and theoreticians.

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“…38,39 Consequently, these compounds are extremely important due to their wide range of applications in various fields of chemistry. 40–65 The electron deficiency of the boron compounds and the affinity of Ng atoms to strongly bind with electrophiles prompted the exploration of various donor–acceptor type compounds containing the Ng–B bonding motif, 66–75 e.g. , the recent theoretical investigation of NgBO + (Ng = He–Rn) 76 ions with strong Ng–B covalent bonding by our group.…”

Section: Introductionmentioning

confidence: 99%