Ruthenium Agostic (Phosphinoaryl)borane Complexes: Multinuclear Solid-State and Solution NMR, X-ray, and DFT Studies

2011 ◽  
Vol 133 (43) ◽  
pp. 17232-17238 ◽  
Author(s):  
Yann Gloaguen ◽  
Gilles Alcaraz ◽  
Alban S. Petit ◽  
Eric Clot ◽  
Yannick Coppel ◽  
...  
Keyword(s):  
Solid State ◽  
Solution Nmr ◽  
Dft Studies ◽  
X Ray

scholarly journals Organofluorine chemistry: Difluoromethylene motifs spaced 1,3 to each other imparts facial polarity to a cyclohexane ring

2016 ◽  
Vol 12 ◽  
pp. 2823-2827 ◽  
Author(s):  
Mathew J Jones ◽  
Ricardo Callejo ◽  
Alexandra M Z Slawin ◽  
Michael Bühl ◽  
David O'Hagan
Keyword(s):  
Solid State ◽  
Design Strategy ◽  
Chair Conformation ◽  
Axial Orientation ◽  
Solution Nmr ◽  
Cyclohexane Ring ◽  
X Ray

2,2-Dimethyl-5-phenyl-1,1,3,3-tetrafluororocyclohexane has been prepared and characterised as an example of a facially polarised cyclohexane containing 1,3 related CF2 groups. The dipolar nature of the ring arises from the axial orientation of two of the C–F bonds pointing in the same direction, and set by the chair conformation of the cyclohexane. This electrostatic profile is revealed experimentally both in the solid-state (X-ray) packing of the rings and by solution (NMR) in different solvents. A computationally derived electrostatic profile of this compound is consistent with a more electronegative and a more electropositive face of the cyclohexane ring. This placing of CF2 groups 1,3 to each other in a cyclohexane ring is introduced as a new design strategy which could be applicable to the preparation of polar hydrophobic cyclohexane motifs.

scholarly journals Tautomerism and Self-Association in the Solution of New Pinene-Bipyridine and Pinene-Phenanthroline Derivatives

Molecules ◽  
2020 ◽  
Vol 25 (2) ◽  
pp. 298
Author(s):  
Atena B. Solea ◽  
Ivan Cornu ◽  
Vera Deneva ◽  
Aurelien Crochet ◽  
Katharina M. Fromm ◽  
...  
Keyword(s):  
Solid State ◽  
Dft Calculations ◽  
Structure Determination ◽  
Tautomeric Equilibrium ◽  
Dft Studies ◽  
X Ray ◽  
Vis Spectroscopy ◽  
Self Association

Two novel pinene-type ligands have been synthesized and their tautomeric and self-associating behavior studied in solution and in the solid state. The first ligand, an acetylated derivative of 5,6-pinene-bipyridine, displays keto-enol tautomerism in solution. This tautomeric equilibrium was studied by NMR and UV-Vis spectroscopy in various solvents, and the results were compared with the ones obtained through DFT calculations. The second ligand was obtained by an unusual oxidation of the phenanthroline unit of a pinene-phenanthroline derivative. This compound exists as a single tautomer in solution and aggregates both in solution (as observed by NMR) and in the solid state through H-bonding as observed by X-ray structure determination and confirmed by DFT studies.

Solid state and solution NMR, X-ray and antimicrobial studies of 1:1 and 2:1 complexes of silver(I) cyanide with alkanediamine ligands

2007 ◽  
Vol 360 (12) ◽  
pp. 3719-3726 ◽  
Author(s):  
Anvarhusein A. Isab ◽  
Mohamed I.M. Wazeer ◽  
Mohammed Fettouhi ◽  
Bassem A. Al-Maythalony ◽  
Abdul Rahman Al-Arfaj ◽  
...  
Keyword(s):  
Solid State ◽  
Solution Nmr ◽  
X Ray ◽  
Antimicrobial Studies

ChemInform Abstract: Synthesis, Solid-State (X-Ray) and Solution (NMR) Studies of the Hydridocarbido Carbonyl Cluster Anion (Re7H2C(CO)21)-.

ChemInform ◽  
1990 ◽  
Vol 21 (37) ◽  
Author(s):  
T. BERINGHELLI ◽  
G. D'ALFONSO ◽  
G. CIANI ◽  
A. SIRONI ◽  
H. MOLINARI
Keyword(s):  
Solid State ◽  
Cluster Anion ◽  
Solution Nmr ◽  
Carbonyl Cluster ◽  
Nmr Studies ◽  
X Ray

(Dicyclohexyl(2-(dimesitylboryl)phenyl)phosphine: en route to stable frustrated Lewis pairs-hydrogen adducts in water

2017 ◽  
Vol 72 (11) ◽  
pp. 903-908 ◽  
Author(s):  
Kristina Sorochkina ◽  
Konstantin Chernichenko ◽  
Martin Nieger ◽  
Markku Leskelä ◽  
Timo Repo
Keyword(s):  
Elevated Temperature ◽  
Solid State ◽  
Molecular Hydrogen ◽  
Dft Studies ◽  
State Structure ◽  
X Ray Diffraction ◽  
Frustrated Lewis Pairs ◽  
Polar Solvents ◽  
One Pot ◽  
X Ray

AbstractThe new ansa-phosphinoborane (dicyclohexyl(2-(dimesitylboryl)phenyl)phosphine was synthesized via an one-pot protocol in 67% yield. The compound has been characterized by 1H, 13C, 11B and 31P NMR, and its solid-state structure determined by a single crystal X-ray diffraction analysis. The ansa-phosphinoborane does not react with molecular hydrogen or water at room or elevated temperature. According to performed DFT studies, heterolytic splitting of water or hydrogen by the phosphinoborane are both endergonic but close in thermodynamics. In polar solvents, such as in methanol or acetonitrile, addition of hydrogen is energetically more favorable than of water.

Search of structure and ligands exchange for palladium(II) complexes with N-allylimidazole; X-ray and solid-state/solution NMR studies

2006 ◽  
Vol 691 (5) ◽  
pp. 869-878 ◽  
Author(s):  
Krystyna Kurdziel ◽  
Sebastian Olejniczak ◽  
Andrzej Okruszek ◽  
Tadeusz Głowiak ◽  
Rafał Kruszyński ◽  
...  
Keyword(s):  
Solid State ◽  
State Solution ◽  
Solution Nmr ◽  
Nmr Studies ◽  
X Ray ◽  
Ligands Exchange

Dimeres Di(N-lithium–tert–butylamino)bis(dimethylamino)silan - [Si(N(CH3)2)2(NLiC(CH3)3)2]2 – Darstellung und Kristallstruktur / Dimeric Di(N -lithio-tert-butylamino)bis(dimethylamino)silane - [Si(N(CH3)2)2(NLiC(CH3)3)2]2 – Synthesis und Crystal Structure

2001 ◽  
Vol 56 (1) ◽  
pp. 90-94 ◽  
Author(s):  
Josef Engering ◽  
Eva-Maria Peters ◽  
Martin Jansen
Keyword(s):  
Crystal Structure ◽  
Mass Spectrometry ◽  
Solid State ◽  
Nmr Spectroscopy ◽  
Single Crystal ◽  
Title Compound ◽  
Solution Nmr ◽  
X Ray Diffraction ◽  
X Ray ◽  
Solution Nmr Spectroscopy

Abstract [Si(N(CH3)2)2(NLiC(CH3)3)2]2 results from the reaction of silicon tetrachloride with excess terf-butylamine, followed by halogen substitution with LiN(CH3)2, and treatment with n-butyllithium in hexane. The title compound, found to be dimeric in the solid state, was characterised by single crystal X-ray diffraction (triclinic, Pi , a = 10.208(2), b = 12.140(2), c = 15.658(3) Å , a = 79.02(3), ß = 82.80(3), γ = 67.19(3)°, Z = 2, C24H60Li4N8Si2 ), and by solid state and solution NMR-spectroscopy and mass spectrometry.

scholarly journals Prevalence of the thioamide {⋯H–N–CS}2 synthon—solid-state (X-ray crystallography), solution (NMR) and gas-phase (theoretical) structures of O-methyl-N-aryl-thiocarbamides

CrystEngComm ◽  
2005 ◽  
Vol 7 (113) ◽  
pp. 682 ◽  
Author(s):  
Soo Yei Ho ◽  
Ryan P. A. Bettens ◽  
Dainis Dakternieks ◽  
Andrew Duthie ◽  
Edward R. T. Tiekink
Keyword(s):  
Solid State ◽  
Gas Phase ◽  
Solution Nmr ◽  
X Ray ◽  
X Ray Crystallography
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