Investigation of structure and dynamics in the sodium metallocenes CpNa and CpNa·THF via solid-state NMR, X-ray diffraction and computational modelling

2007 ◽  
Vol 45 (S1) ◽  
pp. S116-S128 ◽  
Author(s):  
Cory M. Widdifield ◽  
Joel A. Tang ◽  
Charles L. B. Macdonald ◽  
Robert W. Schurko
Keyword(s):  
Solid State ◽  
Solid State Nmr ◽  
Computational Modelling ◽  
X Ray Diffraction ◽  
X Ray ◽  
Structure And Dynamics

Solid-State NMR and X-ray Diffraction Study of Structure and Dynamics of Dihydrate and Anhydrous Form of Tyr-Ala-Phe

2009 ◽  
Vol 9 (9) ◽  
pp. 4051-4059 ◽  
Author(s):  
Katarzyna Trzeciak-Karlikowska ◽  
Anna Bujacz ◽  
Agata Jeziorna ◽  
Włodzimierz Ciesielski ◽  
Grzegorz D. Bujacz ◽  
...  
Keyword(s):  
Solid State ◽  
Diffraction Study ◽  
Solid State Nmr ◽  
X Ray Diffraction ◽  
X Ray ◽  
Structure And Dynamics

A Solid-State NMR, X-ray Diffraction, and ab Initio Computational Study of Hydrogen-Bond Structure and Dynamics of Pyrazole-4-Carboxylic Acid Chains

2001 ◽  
Vol 123 (32) ◽  
pp. 7898-7906 ◽  
Author(s):  
Concepción Foces-Foces ◽  
Aurea Echevarría ◽  
Nadine Jagerovic ◽  
Ibon Alkorta ◽  
José Elguero ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Solid State ◽  
Carboxylic Acid ◽  
Ab Initio ◽  
Solid State Nmr ◽  
Computational Study ◽  
X Ray Diffraction ◽  
X Ray ◽  
Structure And Dynamics

Solid-State NMR, X-Ray Diffraction, and Theoretical Studies of Neutral Mononuclear Molecular Bis(triphenylphosphine)silver(I) Mono-Carboxylate and -Nitrate Systems

2020 ◽  
Vol 73 (6) ◽  
pp. 556
Author(s):  
Simon Grabowsky ◽  
Allan H. White ◽  
Peter C. Healy ◽  
Kim M. Lapere ◽  
Seik Weng Ng ◽  
...  
Keyword(s):  
Solid State ◽  
Solid State Nmr ◽  
Crystal Packing ◽  
Computational Modelling ◽  
Inverse Correlation ◽  
X Ray Diffraction ◽  
Weakly Bound ◽  
X Ray ◽  
Nmr Study ◽  
Structure Determinations

Neutral mononuclear molecular silver(i) carboxylate complexes of the form [(Ph3P)2Ag(O2XY)] with O2XY=O2CCH2Ph, O2CCHPh2, O2CC(CH3)3, O2CCH2C(CH3)3, and O2CCF3 (compounds 1–4 and 5β) have been investigated in the solid state using single-crystal X-ray structure determinations, 1D 31P CPMAS NMR and 2D 31P–31P CPCOSY NMR measurements, and ab initio computational modelling. The results show that these complexes contain P2AgO2 molecular cores with four-coordinate silver in which the carboxylate ligands are weakly bound to the silver atoms via the two oxygen atoms giving rise to unsymmetrical chelate units. Crystal structure determinations and solid-state NMR spectra have also been analysed for the mononuclear molecular silver(i) nitrate complex [(Ph3P)2Ag(O2NO)] (9α) and two polymorphs of its toluene monosolvate (11α, β). In 9α, the two PPh3 ligands are of the same chirality, whereas in 11α, β, they are opposed. The crystalline environments in the polymorphs have been explored by way of Hirshfeld surface analyses, after quantum-mechanical isolated-molecule calculations had shown that although the molecular energies of the experimental geometries of 9α, and 11α, β are significantly different from each other and from the energies of the optimized geometries, the latter, in contrast, do not differ significantly from each other despite the conformational isomerism. It has further been shown using 9α as an example that the energy dependence on variation of the P–Ag–P angle over a range of ~15° is only ~5 kJ mol−1. All this indicates that the forces arising from crystal packing result in significant perturbations in the experimental geometries, but do not alter the stereoisomerism caused by the donor atom array around the Ag atom. In the NMR study, a strong inverse correlation has been found between 1J(107/109Ag,31P) and the Ag–P bond length across all carboxylate and nitrate compounds.

Structure and dynamics of condensed multivalent ions within polyelectrolyte bundles: a combined x-ray diffraction and solid-state NMR study

2005 ◽  
Vol 17 (14) ◽  
pp. S1123-S1135 ◽  
Author(s):  
Thomas E Angelini ◽  
Lori K Sanders ◽  
Hongjun Liang ◽  
Willy Wriggers ◽  
Jay X Tang ◽  
...  
Keyword(s):  
Solid State ◽  
Solid State Nmr ◽  
X Ray Diffraction ◽  
X Ray ◽  
Structure And Dynamics ◽  
Multivalent Ions ◽  
Nmr Study

scholarly journals Interplay between Structure and Dynamics in Chitosan Films Investigated with Solid-State NMR, Dynamic Mechanical Analysis, and X-ray Diffraction

2011 ◽  
Vol 12 (4) ◽  
pp. 1380-1386 ◽  
Author(s):  
Carmiña Gartner ◽  
Betty Lucy López ◽  
Ligia Sierra ◽  
Robert Graf ◽  
Hans W. Spiess ◽  
...  
Keyword(s):  
Solid State ◽  
Dynamic Mechanical Analysis ◽  
Solid State Nmr ◽  
Mechanical Analysis ◽  
X Ray Diffraction ◽  
X Ray ◽  
Dynamic Mechanical ◽  
Structure And Dynamics ◽  
Chitosan Films

Characterization of some mesogenic alkyl 1-thioglycosides

2002 ◽  
Vol 80 (8) ◽  
pp. 1162-1165 ◽  
Author(s):  
B Henrissat ◽  
G K Hamer ◽  
M G Taylor ◽  
R H Marchessault
Keyword(s):  
Phase Transition ◽  
Liquid Crystal ◽  
Solid State ◽  
Solid State Nmr ◽  
Liquid Crystalline ◽  
Liquid Crystal Phase ◽  
X Ray Diffraction ◽  
X Ray ◽  
Liquid Crystalline Phases

A series of dodecyl 1-thio-β-D-glycosides has been synthesized and characterized (DSC, NMR, CP MAS, X-ray diffraction) as possible new marking materials with liquid-crystalline properties. These compounds undergo solid to liquid crystal phase transitions at various temperatures, which depend on the nature of the carbohydrate part of the structure. Their liquid-crystalline phases show extreme shear thinning behaviour.Key words: liquid crystal, powder X-ray diffraction, phase transition, thioglycoside, solid-state NMR, marking material

scholarly journals Characterization of a brazilian smectite by solid state NMR and X-ray diffraction techniques

1997 ◽  
Vol 8 (6) ◽  
pp. 581-586 ◽  
Author(s):  
Alcides Wagner Serpa Guarino ◽  
Rosane A. S. San Gil ◽  
Helena Polivanov ◽  
Sonia M.C. Menezes
Keyword(s):  
Solid State ◽  
Solid State Nmr ◽  
X Ray Diffraction ◽  
X Ray

Gallium-containing Heusler phases ScRh2Ga, ScPd2Ga, TmRh2Ga and LuRh2Ga – magnetic and solid state NMR-spectroscopic characterization

2017 ◽  
Vol 72 (8) ◽  
pp. 609-615
Author(s):  
Lukas Heletta ◽  
Stefan Seidel ◽  
Christopher Benndorf ◽  
Hellmut Eckert ◽  
Rainer Pöttgen
Keyword(s):  
Solid State ◽  
Solid State Nmr ◽  
Spectroscopic Characterization ◽  
Structural Disorder ◽  
X Ray Diffraction ◽  
Temperature Dependent ◽  
Phase Purity ◽  
X Ray ◽  
Arc Melting ◽  
Pauli Paramagnetism

AbstractThe gallium-containing Heusler phases ScRh2Ga, ScPd2Ga, TmRh2Ga and LuRh2Ga have been synthesized by arc-melting of the elements followed by different annealing sequences to improve phase purity. The samples have been studied by powder X-ray diffraction. The structures of Lu0.97Rh2Ga1.03 (Fm3̅m, a=632.94(5) pm, wR2=0.0590, 46 F2 values, seven variables) and Sc0.88Rh2Ga1.12 (a=618.91(4) pm, wR2=0.0284, 44 F2 values, six variables) have been refined from single crystal X-ray diffractometer data. Both gallides show structural disorder through Lu/Ga and Sc/Ga mixing. Temperature dependent magnetic susceptibility measurements showed Pauli paramagnetism for ScRh2Ga, ScPd2Ga, and LuRh2Ga and Curie-Weiss paramagnetism for TmRh2Ga. 45Sc and 71Ga solid state MAS NMR spectroscopic investigations of the Sc containing compounds confirmed the site mixing effects typically observed for Heusler phases. The data indicate that the effect of mixed Sc/Ga occupancy is significantly stronger in ScRh2Ga than in ScPd2Ga.

Sign in / Sign up

Export Citation Format

Share Document