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

ABSTRACT: The fluorine-less noble gas containing anions OBONgO^- and OCNNgO^- have been studied by correlated electronic structure calculation and density functional theory. The obtained energetics indicates that for Ng = Kr and Xe, these anions should be kinetically stable at low temperature. The molecular structures and electron density distribution suggests that these anions are stabilized by ion-induced dipole interactions with charges concentrated on the electronegative OBO and OCN groups. The current study shows that in addition to the fluoride ion, polyatomic groups with strong electronic affinities can also form stable noble gas containing anions of the type Y^-…NgO.

SUBMITTER: Tsai CC

PROVIDER: S-EPMC7763801 | biostudies-literature | 2020 Dec

REPOSITORIES: biostudies-literature

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

Tsai Cheng-Cheng CC Lu Yu-Wei YW Hu Wei-Ping WP

Molecules (Basel, Switzerland) 20201210 24

The fluorine-less noble gas containing anions OBONgO- and OCNNgO- have been studied by correlated electronic structure calculation and density functional theory. The obtained energetics indicates that for Ng = Kr and Xe, these anions should be kinetically stable at low temperature. The molecular structures and electron density distribution suggests that these anions are stabilized by ion-induced dipole interactions with charges concentrated on the electronegative OBO and OC ...[more]

PMID: 33322010

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