Coordination polymers of paramagnetic bis(leucinato)copper(ii) diastereomers: experimental and computational study of the stereoisomerism and conformations

CrystEngComm ◽  
2020 ◽  
Vol 22 (34) ◽  
pp. 5587-5600
Author(s):  
Darko Vušak ◽  
Jelena Pejić ◽  
Mia Jurković ◽  
Gábor Szalontai ◽  
Jasmina Sabolović
Keyword(s):  
Molecular Modeling ◽  
Solid State ◽  
Coordination Polymers ◽  
Solid State Nmr ◽  
Computational Study ◽  
X Ray Diffraction ◽  
X Ray

The syntheses, X-ray diffraction, solid state NMR and molecular modeling determined (dis)similarities between the coordination polymers of two bis(leucinato)copper(ii) diastereomers.

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–Solid Transition between Hydrated Racemic Compound and Anhydrous Conglomerate in Na-Ibuprofen: A Combined X-ray Diffraction, Solid-State NMR, Calorimetric, and Computational Study

2014 ◽  
Vol 14 (5) ◽  
pp. 2441-2452 ◽  
Author(s):  
Patrizia Rossi ◽  
Eleonora Macedi ◽  
Paola Paoli ◽  
Luca Bernazzani ◽  
Elisa Carignani ◽  
...  
Keyword(s):  
Solid State ◽  
Solid State Nmr ◽  
Computational Study ◽  
Racemic Compound ◽  
X Ray Diffraction ◽  
X Ray

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

Solid-state NMR and X-ray diffraction structural investigations of the p-nitroaniline/ZSM-5 complex

2000 ◽  
Vol 39 (1-2) ◽  
pp. 291-305 ◽  
Author(s):  
Colin A Fyfe ◽  
Darren H Brouwer
Keyword(s):  
Solid State ◽  
Solid State Nmr ◽  
X Ray Diffraction ◽  
Structural Investigations ◽  
X Ray

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

Nucleation and crystal formation in lithium disilicate‐apatite glass‐ceramic from a combined use of X‐ray diffraction, solid‐state NMR, and microscopy

2018 ◽  
Author(s):  
Christophe Copéret ◽  
Wei-Chih Liao ◽  
Markus Rampf ◽  
Marc Dittmer ◽  
Wolfram Höland
Keyword(s):  
Solid State ◽  
Glass Ceramic ◽  
Solid State Nmr ◽  
Lithium Disilicate ◽  
Crystal Formation ◽  
X Ray Diffraction ◽  
X Ray ◽  
Combined Use

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.

Packing Interactions in Hydrated and Anhydrous Forms of the Antibiotic Ciprofloxacin: a Solid-State NMR, X-ray Diffraction, and Computer Simulation Study

2011 ◽  
Vol 134 (1) ◽  
pp. 71-74 ◽  
Author(s):  
Luís Mafra ◽  
Sérgio M. Santos ◽  
Renée Siegel ◽  
Inês Alves ◽  
Filipe A. Almeida Paz ◽  
...  
Keyword(s):  
Computer Simulation ◽  
Solid State ◽  
Simulation Study ◽  
Solid State Nmr ◽  
X Ray Diffraction ◽  
Computer Simulation Study ◽  
X Ray ◽  
Packing Interactions

A tale of hydrogen abstraction, initially detectedviaX-ray diffraction

2014 ◽  
Vol 70 (3) ◽  
pp. 250-255 ◽  
Author(s):  
Alice K. Hui ◽  
Chun-Hsing Chen ◽  
Adam M. Terwilliger ◽  
Richard L. Lord ◽  
Kenneth G. Caulton
Keyword(s):  
Solid State ◽  
Density Functional ◽  
Computational Study ◽  
Hydrogen Abstraction ◽  
Open Shell ◽  
X Ray Diffraction ◽  
Neutral Radical ◽  
X Ray ◽  
Chloride Ligand ◽  
Synthetic Reaction

Reaction of a bis-tetrazinyl pyridine pincer ligand, btzp, with a vanadium(III) reagent gives not a simple adduct but dichlorido{3-methyl-6-[6-(6-methyl-1,2,4,5-tetrazin-3-yl-κN2)pyridin-2-yl-κN]-1,4-dihydro-1,2,4,5-tetrazin-1-yl-κN1}oxidovanadium(IV) acetonitrile 2.5-solvate, [V(C11H10N9)Cl2O]·2.5CH3CN, a species which X-ray diffraction reveals to have one H atom added to one of the two tetrazinyl rings. This H atom was first revealed by a short intermolecular N...Cl contact in the unit cell and subsequently established, from difference maps, to be associated with a hydrogen bond. One chloride ligand has also been replaced by an oxide ligand in this synthetic reaction. This formula for the complex, [V(Hbtzp)Cl2O], leaves open the question of both ligand oxidation state and spin state. A computational study of all isomeric locations of the H atom shows the similarity of their energies, which is subject to perturbation by intermolecular hydrogen bonding found in X-ray work on the solid state. These density functional calculations reveal that the isomer with the H atom located as found in the solid state contains a neutral radical Hbtzp ligand and tetravalentd1V center, but that these two unpaired electrons are more stable as an open-shell singlet and hence antiferromagnetically coupled.

Solid-state NMR and powder X-ray diffraction studies on ammonium ion-exchanged and dealuminated zeolite YNU-5

2020 ◽  
Vol 302 ◽  
pp. 110197
Author(s):  
Takuji Ikeda ◽  
Yuka Yoshida ◽  
Naoto Nakazawa ◽  
Satoshi Inagaki ◽  
Yoshihiro Kubota
Keyword(s):  
Solid State ◽  
Solid State Nmr ◽  
Ammonium Ion ◽  
X Ray Diffraction ◽  
X Ray
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