The Crystal Structure of Phosphoric Acid.

Furberg, Sven; Sillén, Lars Gunnar; Larsen, Ivan; Prydz, Harald

doi:10.3891/acta.chem.scand.09-1557

Cited by 59 publications

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“…The calculated structure for PO(OH), can be compared to the crystal structure determined by x-ray diffraction [22]. The phosphoric acid moiety in the crystal is involved in strong hydrogen bonds which could lead to deviations in the structure when com- pared to that of the free acid.…”

Section: Uncomplexed Geometries and Energeticsmentioning

confidence: 99%

Solvent stabilization of the edge inversion transition state in tetrahedral molecules

Dixon

Arduengo

1988

Int. J. Quantum Chem.

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The edge inversion process in phosphoric acid, PO(OH), has been studied by large scale ab initio molecular orbital theory. Edge inversion of the tetrahedral ground state via a square-planar transition state requires 69.5 kcal/mol (MP-2). Addition of two NH, solvent molecules to the vacant NLUMO stabilizes the transition state by 45 kcal/mol (MP-2). The value for AH(300K) for the reaction 2NH3 + PO(OH)3 + PO(OH), . (NH,), is 24.1 kcal/mol (MP-2). The complex with two NH, molecules is an intermediate. Addition of one NH, to PO(OH), leads to an energy lowering of the planar form of 31 kcal/mol. This structure is now a transition state. The value for AH(300K) for the reaction NH3 + PO(OH), + PO(OH)3 .NH, is 38.6 kcal/mol (MP-2). The complex of PF30 with two NH3 molecules was studied and is an intermediate. The value for AH(300K) for the reaction 2NH3 i WF3 -P POF, . (NH,), is only 3.3 kcal/mol (MP-2). Electron-donor solvents clearly will stabilize the edge inversion transition state for tetracoordinate main group compounds.

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Section: Uncomplexed Geometries and Energeticsmentioning

confidence: 99%

Solvent stabilization of the edge inversion transition state in tetrahedral molecules

Dixon

Arduengo

1988

Int. J. Quantum Chem.

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“…This generalization is well exemplified in Table 4. The P-OH bond lengths in un-ionized orthophosphoric acid have been determined (Furberg, 1955) The enolpyruvate system…”

Section: Molecular Dimensionsmentioning

confidence: 99%

The structure of `high-energy' phosphate compounds. II. An X-ray analysis of the cyclohexylammonium phosphoenolpyruvate

Watson¹,

Kennard²

1973

Acta Crystallogr Sect B

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“…The molecules are linked by hydrogen bridges of 2.500 (6) A~ between the oxygen of the hydroxyl group of one molecule and the oxo atom of the next to form infinite helices around the screw axes parallel to e. This arrangement is also found in phospholanic acid (Alver & Kj~ge, 1969), in which the hydrogen bond. is 2.48 A, A similar short hydrogen bond occurs in phosphoric acid (Furberg, 1955) and in a number of phosphates (for references see Structure Reports).…”

Section: Description Of the Structure And Discussionmentioning

confidence: 99%

The crystal and molecular structure of 5-hydroxydibenzo-5H-phosphole-5-oxide, C₁₂H₉O₂P

Boer¹,

Bright²

1974

Acta Crystallogr Sect B

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The Crystal Structure of Phosphoric Acid.

Cited by 59 publications

References 0 publications

Solvent stabilization of the edge inversion transition state in tetrahedral molecules

Solvent stabilization of the edge inversion transition state in tetrahedral molecules

The structure of `high-energy' phosphate compounds. II. An X-ray analysis of the cyclohexylammonium phosphoenolpyruvate

The crystal and molecular structure of 5-hydroxydibenzo-5H-phosphole-5-oxide, C₁₂H₉O₂P

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The Crystal Structure of Phosphoric Acid.

Cited by 59 publications

References 0 publications

Solvent stabilization of the edge inversion transition state in tetrahedral molecules

Solvent stabilization of the edge inversion transition state in tetrahedral molecules

The structure of `high-energy' phosphate compounds. II. An X-ray analysis of the cyclohexylammonium phosphoenolpyruvate

The crystal and molecular structure of 5-hydroxydibenzo-5H-phosphole-5-oxide, C12H9O2P

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The crystal and molecular structure of 5-hydroxydibenzo-5H-phosphole-5-oxide, C₁₂H₉O₂P