structures of cyclic dihydronium cations

Recent experimental discoveries have revealed the existence of hitherto unexpected cyclic hydronium di-cations trapped within crystal structures. The molecular formulas are (H₁₄O₆)²⁺, present as two isomers, four- and six-member cyclic structures, and (H₁₈O₈)²⁺, an eight-member cyclic structure. As...

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Veröffentlicht in:Proceedings of the National Academy of Sciences - PNAS 2007-10, Vol.104 (43), p.16798-16803
Hauptverfasser: Wallace, Sonjae, Huang, Lulu, Massa, Lou, Mukhopadhyay, Uday, Bernal, Ivan, Karle, Jerome
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container_end_page 16803
container_issue 43
container_start_page 16798
container_title Proceedings of the National Academy of Sciences - PNAS
container_volume 104
creator Wallace, Sonjae
Huang, Lulu
Massa, Lou
Mukhopadhyay, Uday
Bernal, Ivan
Karle, Jerome
description Recent experimental discoveries have revealed the existence of hitherto unexpected cyclic hydronium di-cations trapped within crystal structures. The molecular formulas are (H₁₄O₆)²⁺, present as two isomers, four- and six-member cyclic structures, and (H₁₈O₈)²⁺, an eight-member cyclic structure. As these unprecedented hydronium species are stabilized by the crystal structures in which they are captured, the question arises whether they could be stable as independent species as, for example, in solution or gas phase. Quantum mechanical density functional theory calculations are used to investigate this question. We find these doubly charged cyclic hydronium structures to be energetically stable and, as between the four- and six-member structures, the former has more binding energy than the latter. We also determine the theoretically optimized structures for all three ions and give their calculated atomic charges for both their crystal and optimized geometries.
doi_str_mv 10.1073/pnas.0708249104
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subjects Atoms
Binding energy
Chemical bonds
Coordinate systems
Crystal structure
Crystals
Hydrogen bonds
Ions
Isomers
Molecular structure
Molecules
Physical Sciences
Quantum theory
title structures of cyclic dihydronium cations
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