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

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.

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

Role of solid-state structure in propene hydrogenation with nickel catalysts

1990 ◽  
Vol 86 (4) ◽  
pp. 739 ◽  
Author(s):  
Giovanni Carturan ◽  
Stefano Enzo ◽  
Renzo Ganzerla ◽  
Maurizio Lenarda ◽  
Roberto Zanoni
Keyword(s):  
Solid State ◽  
Nickel Catalysts ◽  
State Structure ◽  
Solid State Structure

Neuartige Synthese und Molekülstruktur von Benzylkalium (thf) [KCH2C6H5]2 / Novel Synthesis and Molecular Structure of Benzyl Potassium (thf)[KCH2C6H5]2

1998 ◽  
Vol 53 (5-6) ◽  
pp. 625-627 ◽  
Author(s):  
Matthias Westerhausen ◽  
Wolfgang Schwarz
Keyword(s):  
Molecular Structure ◽  
Solid State ◽  
Solvent Mixture ◽  
State Structure ◽  
Solid State Structure ◽  
Novel Synthesis

Abstract The reaction of potassium with hexamethyldi-stannane in a refluxing solvent mixture of toluene and tetrahydrofuran (ratio 10:1) yields the red tetrahydrofuran adduct of benzyl potassium (thf)[KCH2C6H5]2 due to the metalation of toluene by the potassium trimethylstannanide intermediate. The solid state structure of (thf)[KCH2C6H5]2 contains dimers with only one potassium coordinated to a tetrahydrofuran molecule. These dimers form a polymer through benzyl bridging with shortest K-C distances at 292 pm.

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