Structure determination of three-dimensional hafnium silicide nano structures on Si(100) by means of X-ray photoelectron diffraction

Structure determination of layered materials can present challenges for conventional diffraction methods due to the fact that such materials often lack full three-dimensional periodicity since adjacent layers may not stack in an orderly and regular fashion. In such cases, NMR crystallography strategies involving a combination of solid-state NMR spectroscopy, powder X-ray diffraction, and computational chemistry methods can often reveal structural details that cannot be acquired from diffraction alone. We present here the structure determination of a surfactant-templated layered silicate material that lacks full three-dimensional crystallinity using such an NMR crystallography approach. Through a combination of powder X-ray diffraction and advanced 29Si solid-state NMR spectroscopy, it is revealed that the structure of the silicate layer of this layered silicate material templated with cetyltrimethylammonium surfactant cations is isostructural with the silicate layer of a previously reported material referred to as ilerite, octosilicate, or RUB-18. High-field 1H NMR spectroscopy reveals differences between the materials in terms of the ordering of silanol groups on the surfaces of the layers, as well as the contents of the inter-layer space.

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Single Crystal X-Ray Structural Determination: A Powerful Technique for Natural Products Research and Drug Discovery

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.545.3 ◽

2012 ◽

Vol 545 ◽

pp. 3-15

Author(s):

Hoong Kun Fun ◽

Suchada Chantrapromma ◽

Nawong Boonnak

Keyword(s):

Natural Products ◽

Drug Discovery ◽

Single Crystal ◽

Natural Product ◽

Structure Determination ◽

Three Dimensional ◽

X Ray ◽

Powerful Technique ◽

Determination Of Absolute Configuration

Drug discovery from natural products resources have been extensively studied. The most important step in the discovery process is the identification of compounds with interesting biological activity. Single crystal X-ray structure determination is a powerful technique for natural products research and drug discovery in which the detailed three-dimensional structures that emerge can be co-related to the activities of these structures. This article shall present (i) co-crystal structures, (ii) determination of absolute configuration and (iii) the ability to distinguish between whether a natural product compound is a natural product or a natural product artifact. All these three properties are unique to the technique of single crystal X-ray structure determination.

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Photoelectron diffraction from single oriented molecules: Towards ultrafast structure determination of molecules using x-ray free-electron lasers

Physical Review A ◽

10.1103/physreva.87.063417 ◽

2013 ◽

Vol 87 (6) ◽

Cited By ~ 26

Author(s):

Misato Kazama ◽

Takashi Fujikawa ◽

Naoki Kishimoto ◽

Tomoya Mizuno ◽

Jun-ichi Adachi ◽

...

Keyword(s):

Structure Determination ◽

Free Electron ◽

Free Electron Lasers ◽

X Ray ◽

Photoelectron Diffraction ◽

Oriented Molecules

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Structure determination of the 3×3 superstructure of the (111)-B-surface of InSb by three-dimensional X-ray data

Acta Crystallographica Section A Foundations of Crystallography ◽

10.1107/s0108767378091357 ◽

1993 ◽

Vol 49 (s1) ◽

pp. c311-c311

Author(s):

J. Wever ◽

H. L. Meyerheim ◽

V. Jahns ◽

W. Moritz ◽

H. Schulz

Keyword(s):

Structure Determination ◽

Three Dimensional ◽

X Ray

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Reaktion von 1.4-Dienen mit Metallkomplexen, I Darstellung und Röntgenstrukturanalyse eines π-enyl-Komplexes der Zusammensetzung (C8H13PdCl)2/ Reaction of 1,4-Dienes with Metal Complexes, I Synthesis and X-ray Structure Determination of a π-enyl Complex of Composition (C8H18PdCl)2

Zeitschrift für Naturforschung B ◽

10.1515/znb-1976-0411 ◽

1976 ◽

Vol 31 (4) ◽

pp. 455-462 ◽

Cited By ~ 5

Author(s):

Peter Feldhaus ◽

Richard Ratka ◽

Hermann Schmid ◽

Manfred L. Ziegler

Keyword(s):

Metal Complexes ◽

Structure Determination ◽

Three Dimensional ◽

Fourier Methods ◽

X Ray ◽

H Nmr ◽

Nmr Data ◽

Cell Dimensions ◽

Unit Cell Dimensions

Reaction of (C6H5CN)2PdCl2 and 1,3-dimethylenecyclohexane led to an exocyclic π-enyl complex of formula (C8H13PdCl)2-bis(η3-2-methylene-6-methylcyclohexyl)(di-µ-chloro)-dipalladium. IR and 1H NMR data are in agreement with this formulation.The compound is monoclinic, with unit cell dimensions α = 499.97 ± 0.08, b =1342.26 ± 0.19, c =1379.60 ± 0.20 pm, β = 99.43 ± 0.02°, space group C5h2-P21/C, Ζ = 2, dX-ray = 1.83 g/cm3.The structure was determined from three-dimensional X-ray data by Patterson and Fourier methods. Least squares refinement by use of 1045 independent reflections has reached R1 = 5.6%.

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