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 |
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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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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. 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source | JSTOR Archive Collection A-Z Listing; PubMed Central; Alma/SFX Local Collection; Free Full-Text Journals in Chemistry |
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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