✦ LIBER ✦

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

✍ Scribed by Slawomir J. Grabowski; Tadeusz M. Krygowski

Publisher: Elsevier Science
Year: 1998
Tongue: French
Weight: 546 KB
Volume: 54
Category: Article
ISSN: 0040-4020
DOI: 10.1016/s0040-4020(98)00257-9

No coin nor oath required. For personal study only.

✦ Synopsis

A model based on the bond number conservation rule is proposed leading to the evaluation of the proton position for a given O...O interatomic distance and consequently the H-bond energy for such system. Application of the model to the Lippincott -Schrceder potential gave results showing a good agreement between the calculated energy and the energy determined from the neutron diffraction geometry of H-bridges for a sample of 126 precisely determined systems. Such an approach is very useful for X-ray diffraction molecular geometries of H-bonded systems for which the position of proton is ill defined.

📜 SIMILAR VOLUMES

ChemInform Abstract: Crystal Structure,

ChemInform Abstract: Crystal Structure, Including H-Atom Positions, of Ti2O(PO4)2(H2O)2 Determined from Synchrotron X-Ray and Neutron Powder Data.

✍ M. A. SALVADO; P. PERTIERRA; S. GARCIA-GRANDA; J. R GARCIA; M. T. FERNANDEZ-DIAZ 📂 Article 📅 2010 🏛 John Wiley and Sons ⚖ 30 KB 👁 1 views

The structure consists of a three-dimensional network of TiO 6 octahedra and PO 4 tetrahedra linked by vertex sharing. The two independent Ti atoms are connected by an oxo-bridge and two independent H 2 O molecules are linked to one type of Ti atoms. -(SALVADO, M. A.;

The Ab initio crystal structure determin

The Ab initio crystal structure determination of CuPt3O6 from a combination of synchrotron X-ray and neutron powder diffraction data

✍ J.A. Hriljac; J.B. Parise; G.H. Kwei; K.B. Schwartz 📂 Article 📅 1991 🏛 Elsevier Science 🌐 English ⚖ 646 KB

The crystal structure determinations and

The crystal structure determinations and refinements of K2S2O7, KNaS2O7 and Na2S2O7 from X-ray powder and single crystal diffraction data

✍ Kenny Ståhl; Tonci Balic-Zunic; Fransisco da Silva; K. Michael Eriksen; Rolf W. 📂 Article 📅 2005 🏛 Elsevier Science 🌐 English ⚖ 367 KB

A; a ¼ 116:779ð2Þ; b ¼ 96:089ð3Þ; g ¼ 84:000ð3Þ1; R F ¼ 0:033: The disulphate anions are essentially eclipsed. All three structures can be described as dichromate-like, where the alkali cations coordinate oxygens of the isolated disulphate groups in three-dimensional networks. The K-O and Na-O coord

Reinvestigation of eakerite, Ca2SnAl2Si6

Reinvestigation of eakerite, Ca2SnAl2Si6O18(OH)2·2H2O: H-atom positions by single-crystal X-ray diffraction and correlation with Raman spectroscopic data

✍ Uchida, Hinako ;Downs, Robert T. ;Thompson, Richard M. 📂 Article 📅 2007 🏛 International Union of Crystallography 🌐 English ⚖ 315 KB

Compressibility in the Tetragonal Phase

Compressibility in the Tetragonal Phase of AgInS2 From the X-ray Diffraction Data under High Pressure

✍ Dr. N. S. Orlova; G. A. Turtsevich; O. E. Kochkarik; I. V. Bodnar 📂 Article 📅 1992 🏛 John Wiley and Sons 🌐 English ⚖ 278 KB

The modulated structure of Bi2Sr3−xCaxCu

The modulated structure of Bi2Sr3−xCaxCu2O8: A commensurate model from single crystal X-ray diffraction data

✍ G. Calestani; C. Rizzoli; M.G. Francesconi; G.D. Andreetti 📂 Article 📅 1989 🏛 Elsevier Science 🌐 English ⚖ 785 KB