Noble gas hydrides: theoretical prediction of the first group of anionic species

Borocci, Stefano; Cecchi, Patrizio; Grandinetti, Felice; Sanna, Nico; Zazza, Costantino

doi:10.1039/d3cp05623f

Phys. Chem. Chem. Phys.

2024

DOI: 10.1039/d3cp05623f

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Noble gas hydrides: theoretical prediction of the first group of anionic species

Stefano Borocci,

Patrizio Cecchi,

Felice Grandinetti

et al.

Abstract: A first group of anionic noble-gas hydrides of general formula HNgBeO- (Ng = Ar, Kr, Xe, Rn) is predicted by MP2, Coupled-Cluster, and Density Functional Theory computations with correlation-consistent atomic...

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Cited by 2 publications

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References 85 publications

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“…A first group of anionic noble-gas hydrides of compact structure was quite recently predicted by theoretical calculations. [113] These species have general formula HNgBeO À (Ng = Ar, Kr, Xe, Rn), and are best described by the H À [NgBeO] resonance form. Their stability essentially arises from the AeB interaction of H À with the Ng atoms NgBeO, made electrophilic by the ligation to the strong electron-withdrawing BeO.…”

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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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mentioning

confidence: 99%

Noble Gas Anions: An Overview of Strategies and Bonding Motifs

Borocci,

Grandinetti,

Sanna

et al. 2024

Chemistry An Asian Journal

Self Cite

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On the supramolecular interactions into a pH‐ and Metal‐Actuated Molecular Shuttle: some insights from QTAIM modeling

Zazza,

Sanna,

Borocci

et al. 2024

ChemPhysChem

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Supramolecular contacts responsible for chemical interaction of cucurbit[7]uril (CB[7]) macrocycle on a Tolyl‐Viologen‐Phenylene‐Imidazole (T‐VPI) molecular thread, at acid pH (T‐VPI‐H+) or after Ag+ cation addition (T‐VPI‐Ag+), are analytically addressed in a computational framework combining Quantum Theory of Atoms in Molecules (QTAIM) with Density Functional Theory (DFT). In this respect, the crystallographic structure (CCDC number 2217466) is taken as reference condition for addressing the nature of the chemical interactions driving the shuttling of the CB[7] between T and P stations recently observed in dilute water solutions. Beside the host(CB[7]) vs guest(T‐VPI‐H+ or T‐VPI‐Ag+) complexation, the coordination sphere of the Ag+ cation is also investigated by means of local electronic energy density ‐ H(r) ‐ descriptors. The derived non‐covalent interaction patterns are found to support diagnostic 1H NMR signals used for detecting the mutual position of the CB[7] along the axle. This work highlights the potentialities of a QTAIM based approach in the characterization of supramolecular and metal‐complexation effects in molecular aggregates such as not‐interlocked synthetic molecular shuttles.

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Noble gas hydrides: theoretical prediction of the first group of anionic species

Abstract: A first group of anionic noble-gas hydrides of general formula HNgBeO- (Ng = Ar, Kr, Xe, Rn) is predicted by MP2, Coupled-Cluster, and Density Functional Theory computations with correlation-consistent atomic...

Cited by 2 publications

References 85 publications

Noble Gas Anions: An Overview of Strategies and Bonding Motifs

Noble Gas Anions: An Overview of Strategies and Bonding Motifs

On the supramolecular interactions into a pH‐ and Metal‐Actuated Molecular Shuttle: some insights from QTAIM modeling

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