NMR Study of the Solution-State Dynamics and Solid-State Structure of Tri-n-butyltin Fluoride

1994 ◽  
Vol 98 (18) ◽  
pp. 4919-4922 ◽  
Author(s):  
Y. W. Kim ◽  
A. Labouriau ◽  
C. M. Taylor ◽  
William L. Earl ◽  
L. G. Werbelow
Keyword(s):  
Solid State ◽  
State Structure ◽  
Solid State Structure ◽  
Solution State ◽  
Nmr Study

scholarly journals Template-free cyclic hexavanadate: Synthesis, characterization, solid-state structure, and solution-state dynamics

Polyhedron ◽  
2019 ◽  
Vol 169 ◽  
pp. 266-277 ◽  
Author(s):  
Rami J. Batrice ◽  
Jennifer N. Wacker ◽  
Elliot N. Glass ◽  
Safia Z. Jilani ◽  
YuYe J. Tong ◽  
...  
Keyword(s):  
Solid State ◽  
State Structure ◽  
Solid State Structure ◽  
Solution State ◽  
Template Free

Revisiting B20H16 by means of a joint computational/experimental NMR approach

2010 ◽  
Vol 75 (11) ◽  
pp. 1115-1123 ◽  
Author(s):  
Drahomír Hnyk ◽  
Josef Holub ◽  
Tomáš Jelínek ◽  
Jan Macháček ◽  
Michael G. S. Londesborough
Keyword(s):  
Solid State ◽  
Chemical Shifts ◽  
Molecular Geometry ◽  
Basis Set ◽  
State Structure ◽  
Solid State Structure ◽  
Boron Cluster ◽  
Nmr Study ◽  
New Synthesis ◽  
Good Agreement

A new synthesis of the fused macropolyhedral boron cluster B20H16 is described and its molecular structure in solution discussed, based on multi-nuclear NMR spectra, including COSY measurements, in relation to its previously elucidated solid-state structure. To verify the conclusions from the NMR study, experimentally determined chemical shifts are compared with calculated values at the GIAO-B3LYP level with a TZP basis set by Huzinaga. There is a very good agreement between the experimental and computed δ(11B) values, suggesting that the MP2/6-31G* internal coordinates are a reasonable representation of the molecular geometry of this twenty-vertex cluster in solution that is essentially the same as its solid-state structure. A computational analysis of the FMO orbitals of B20H16, in particular of the LUMO, reveals that the four naked boron atoms, common for two shared icosahedral subclusters, are the reactive sites of this D2d-symmetrical molecule.

scholarly journals Does the solid-state structure of endothelin-1 provide insights concerning the solution-state conformational equilibrium?

FEBS Letters ◽  
1994 ◽  
Vol 355 (2) ◽  
pp. 140-146 ◽  
Author(s):  
Gregory M. Lee ◽  
Chinpan Chen ◽  
Thomas M. Marschner ◽  
Niels H. Andersen
Keyword(s):  
Solid State ◽  
Conformational Equilibrium ◽  
State Structure ◽  
Solid State Structure ◽  
Endothelin 1 ◽  
Solution State

scholarly journals Solid-state structure, solution-state behaviour and catalytic activity of electronically divergent C,N-chelating palladium–N-heterocyclic carbene complexes

2015 ◽  
Vol 44 (36) ◽  
pp. 15938-15948 ◽  
Author(s):  
Michael R. Chapman ◽  
Benjamin R. M. Lake ◽  
Christopher M. Pask ◽  
Bao N. Nguyen ◽  
Charlotte E. Willans
Keyword(s):  
Catalytic Activity ◽  
Solid State ◽  
Cross Coupling ◽  
State Structure ◽  
Carbene Complexes ◽  
Solid State Structure ◽  
Solution State ◽  
Structure Solution ◽  
State Behaviour

Electronically diverse pyridyl-substituted Pd(ii)-NHC complexes have been employed in Suzuki–Miyaura cross-coupling to yield a sterically congested tetra-ortho-substituted biaryl product.

1,2-Hydroboration and 1,1-Carboboration of Alkynyl(ferrocenyl)vinylsilanes. Novel Siloles

2014 ◽  
Vol 69 (11-12) ◽  
pp. 1269-1289 ◽  
Author(s):  
Bernd Wrackmeyer ◽  
Elena V. Klimkina ◽  
Wolfgang Milius ◽  
Christian Butterhof ◽  
Kathrin Inzenhofer
Keyword(s):  
Solid State ◽  
Single Molecule ◽  
State Structure ◽  
Solid State Structure ◽  
Solution State ◽  
Multinuclear Nmr ◽  
Nmr Parameters ◽  
Nmr Techniques ◽  
In The Beginning ◽  
Vinyl Group

Abstract Alkynyl(ferrocenyl)vinylsilanes containing up to three alkynyl units were prepared and treated with 9-borabicyclo[3.3.1]nonane (9-BBN). All reactions proceeded in the beginning by regioselective 1,2-hydroboration of the vinyl group, with boron attached to the terminal carbon. This was followed by intra-molecular 1,1-carboboration, leading to fused silacarbacycles, depending on the number of C≡C bonds. Thus, new siloles and even fused siloles became available. The solution-state structures were revealed by multinuclear NMR techniques (1H, 11B, 13C, 29Si NMR), complemented by calculated single-molecule structures and calculated NMR parameters at the B3LYP/6-311+G(d,p) level of theory. In one case, the solid-state structure of a bicyclic derivative was determined.

Receptor-Bound Conformation of Cilengitide Better Represented by Its Solution-State Structure than the Solid-State Structure

2014 ◽  
Vol 20 (44) ◽  
pp. 14201-14206 ◽  
Author(s):  
Udaya Kiran Marelli ◽  
Andreas O. Frank ◽  
Bernhard Wahl ◽  
Valeria La Pietra ◽  
Ettore Novellino ◽  
...  
Keyword(s):  
Solid State ◽  
State Structure ◽  
Solid State Structure ◽  
Solution State

Moschamindole

2000 ◽  
Vol 57 (1) ◽  
pp. o81-o82 ◽  
Author(s):  
Philip J. Cox ◽  
Margot Fergusson ◽  
Lutfun Nahar ◽  
Satyajit D. Sarker
Keyword(s):  
Hydrogen Bonding ◽  
Solid State ◽  
Intermolecular Hydrogen Bonding ◽  
State Structure ◽  
Solid State Structure ◽  
Solution State

The solid state structure of moschamindole {systematic name: 10-[2-(4-hydroxy-3-methoxyphenyl)]-1,2,3,4,10,10a-hexahydro-6H-furo[2,3,4-jk]pyrrolo[4,3,2-ef]-3-benzazocin-1-one}, C20H18N2O4is similar to its solution state structure, previously determined by NMR, and evidence of intermolecular hydrogen bonding is now presented.

The structure of [Cu(bipy)3][Cu(bipy)(ala)(ClO4)2]ClO4 � a Compound with Two Different Coordination Modes in the same Complex

2008 ◽  
Vol 59 (11) ◽  
Author(s):  
Mircea Braban ◽  
Ionel Haiduc
Keyword(s):  
Solid State ◽  
Chelate Ring ◽  
Octahedral Complex ◽  
State Structure ◽  
Complex Species ◽  
Solid State Structure ◽  
Coordination Modes ◽  
Coordination Center ◽  
Self Assembled ◽  
Chelate Rings

The paper describes the solid state structure of a compound of composition [Cu(bipy)3][Cu(bipy)(ala) (ClO4)2]ClO4, in which both the cation and anion are octahedral complex species with copper(II) as coordination center. The cation contains three chelate rings formed by bipy; the anion contains in the quatorial plane a CuONC2 chelate ring formed by the alaninato ligand and a CuN2C2 chelate ring formed by bipy, with two monodentate perchorato ligands in axial positions completing the six-coordination. In the crystal p-p stackings lead to a supramolecular self-assembled structure.

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