Estimation of the proton position and the energy of O-H..O bridges in crystals from X-ray diffraction data

Tetrahedron

Volumn 54, Issue 21, 1998, Pages 5683-5694

  Grabowski, Sławomir J ^a   Krygowski, Tadeusz M ^b  

^a UNIVERSITY OF BIALYSTOK   (Poland)

^b UNIVERSITY OF WARSAW   (Poland)

Author keywords

[No Author keywords available]

Indexed keywords

ARTICLE; CRYSTAL STRUCTURE; CRYSTALLOGRAPHY; DATA ANALYSIS; DRUG SYNTHESIS; HYDROGEN BOND; NONHUMAN; PRIORITY JOURNAL; PROTON NUCLEAR MAGNETIC RESONANCE; X RAY DIFFRACTION;

EID: 0032554848     PISSN: 00404020     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0040-4020(98)00257-9     Document Type: Article

References (48)

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24. o*.
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37. 31. The bond valence (BV) model introduced and studied extensively by Brown has a similar meaning as the bond number. Additionally the BV model was used for the investigation of acidity and basicity of functional groups and of terminal atoms within hydrogen bonds, see for example; Brown, I.D. Acta Cryst., 1976, A32, 24.
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40. OH it is possible to calculate the α angle. This means that the relation of the bond number conservation allows us to determine many H-atom positions for fixed O..O distance (with different O-H bonds and different α angles).
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43. HB in kcal/mol
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45. 38. The greater mobility of the proton for greater O..O distances causes its position to depend more strongly on the intermolecular interactions in the crystal lattice and hence the geometries of the O-H.O systems may differ from the geometries with the same O..O distances and positions of protons for minimal H-bond energy.
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47. 39. Busing, W.R.; Levy, H.A. Acta Cryst., 1964, 17, 142. Craven, B.M.; Swaminathan, S. Trans. Am.Cryst Assoc., 1984, 23, 71. Steiner, Th.; Saenger, W. Acta Cryst., 1993, A49, 379.
48. 39. Busing, W.R.; Levy, H.A. Acta Cryst., 1964, 17, 142. Craven, B.M.; Swaminathan, S. Trans. Am.Cryst Assoc., 1984, 23, 71. Steiner, Th.; Saenger, W. Acta Cryst., 1993, A49, 379.