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.

Solid-state and solution 117Sn NMR study of C2O4(SnPh3)2: a revision

2011 ◽  
Vol 34 (5-6) ◽  
pp. 153-153
Author(s):  
Libasse Diop
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Solid State ◽  
Magnetic Resonance ◽  
State Structure ◽  
X Ray Diffraction ◽  
Magnetic Resonance Studies ◽  
X Ray ◽  
Nmr Study ◽  
Tetrahedral Environment ◽  
Good Agreement

Abstract Solid-state and solution 117Sn nuclear magnetic resonance studies of C2O4(SnPh3)2 have been carried out and found to be in good agreement with the tetrahedral environment of the tin (IV) atom as found from the solid state structure, previously determined by a single crystal X-ray diffraction analysis.

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

Azulene revisited: solid-state structure, invariom modeling and lattice-energy minimization of a classical example of disorder

2018 ◽  
Vol 74 (5) ◽  
pp. 416-426 ◽  
Author(s):  
B. Dittrich ◽  
F. P. A. Fabbiani ◽  
J. Henn ◽  
M. U. Schmidt ◽  
P. Macchi ◽  
...  
Keyword(s):  
Solid State ◽  
Lattice Energy ◽  
Molecular Geometry ◽  
State Structure ◽  
Spatial Direction ◽  
Solid State Structure ◽  
Average Structure ◽  
Valence Electron Density ◽  
High Level ◽  
Model Structures

The molecular and solid-state structure of azulene both raise fundamental questions. Therefore, the disordered crystal structure of azulene was re-refined with invariom non-spherical atomic scattering factors from new single-crystal X-ray diffraction data with a resolution of d = 0.45 Å. An unconstrained refinement results in a molecular geometry with C s symmetry. Refinements constrained to fulfill C 2v symmetry, as observed in the gas phase and in high-level ab initio calculations, lead to similar figures of merit and residual densities as unconstrained ones. Such models are consistent with the structures from microwave spectroscopy and electron diffraction, albeit they are not the same. It is shown that for the disorder present in azulene, the invariom model describes valence electron density as successfully as it does for non-disordered structures, although the disorder still leads to high correlations mainly between positional parameters. Lattice-energy minimizations on a variety of ordered model structures using dispersion-corrected DFT calculations reveal that the local deviations from the average structure are small. Despite the molecular dipole moment there is no significant molecular ordering in any spatial direction. A superposition of all ordered model structures leads to a calculated average structure, which explains not only the experimental determined atomic coordinates, but also the apparently unusual experimental anisotropic displacement parameters.

New synthesis, reinvestigation of the solid-state structure and NMR analysis of the unsaturated anion tetrakis(.mu.-hydrido)decacarbonyl-triangulo-trirhenate(1-)

1985 ◽  
Vol 24 (17) ◽  
pp. 2666-2671 ◽  
Author(s):  
Tiziana Beringhelli ◽  
Gianfranco Ciani ◽  
Giuseppe D'Alfonso ◽  
Henriette Molinari ◽  
Angelo Sironi
Keyword(s):  
Solid State ◽  
Nmr Analysis ◽  
State Structure ◽  
Solid State Structure ◽  
New Synthesis

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.

Synthesis and Solid-State Structure of (4-Hydroxy-3,5-diiodophenyl)phosphine Oxides. Dimeric Motifs with the Assistance of O-H···O=P Hydrogen Bonds

2015 ◽  
Vol 19 (5) ◽  
pp. 469-474 ◽  
Author(s):  
Nicholas Bewick ◽  
Agata Arendt ◽  
Yan Li ◽  
S.awomir Szafert ◽  
Tadeusz Lis ◽  
...  
Keyword(s):  
Solid State ◽  
Hydrogen Bonds ◽  
Phosphine Oxides ◽  
State Structure ◽  
Solid State Structure

Insight into the formation of H-bonds propagating the monomeric zinc complexes of a tridentate reduced Schiff base to form an infinite chain

CrystEngComm ◽  
2021 ◽  
Author(s):  
Mainak Karmakar ◽  
Antonio Frontera ◽  
Shouvik Chattopadhyay
Keyword(s):  
Schiff Base ◽  
Solid State ◽  
Dft Calculations ◽  
Zinc Complexes ◽  
Infinite Chain ◽  
State Structure ◽  
Computational Tools ◽  
Solid State Structure ◽  
Reduced Schiff Base ◽  
Insight Into

The formation of an infinite 1D assembly is governed by the H-bonding interactions in the solid state structure of the two zinc complexes. It has been analyzed energetically using DFT calculations and several computational tools.

Triazole-tethered ferrocene-quinoline conjugates: solid-state structure analysis, electrochemistry and theoretical calculations

2021 ◽  
Author(s):  
Senka Djaković ◽  
Silvija Maračić ◽  
Jasmina Lapić ◽  
Eduard Kovalski ◽  
Alexander Hildebrandt ◽  
...  
Keyword(s):  
Solid State ◽  
Structure Analysis ◽  
Theoretical Calculations ◽  
State Structure ◽  
Solid State Structure
Sign in / Sign up

Export Citation Format

Share Document