Strong and symmetric hydrogen bonding in the hydrogen di-superoxide anion

The structure of the triplet state of the hydrogen di-superoxide anion, [O 2–H–O 2] −, has been investigated by ab initio quantum chemical geometry optimizations. The anion has two short hydrogen bonds that are symmetry connected. At the highest level of theory considered (B3LYP/AUC-cc-pVTZ) the O–O...

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Bibliographic Details
Published inChemical physics letters Vol. 319; no. 3; pp. 220 - 222
Main Authors Knak Jensen, S.J, Csizmadia, I.G
Format Journal Article
LanguageEnglish
Published Elsevier B.V 17.03.2000
Subjects
Ab initio geometry optimizations
Hydrogen bonding
Molecular anions
Triplet states
Ab initio geometry optimizations
Molecular anions
Hydrogen bonding
Triplet states
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Summary:The structure of the triplet state of the hydrogen di-superoxide anion, [O 2–H–O 2] −, has been investigated by ab initio quantum chemical geometry optimizations. The anion has two short hydrogen bonds that are symmetry connected. At the highest level of theory considered (B3LYP/AUC-cc-pVTZ) the O–O bond length is 1.332 Å, the hydrogen bond length is 1.220 Å, the strength of the hydrogen bond is 155 kJ/mol and the standard enthalpy of formation of the anion is estimated to be −199±4 kJ/mol at 25°C.
ISSN:0009-2614
1873-4448
DOI:10.1016/S0009-2614(00)00142-1