Structure and Dynamics of the Functionalized MOF Type UiO-66(Zr): NMR and Dielectric Relaxation Spectroscopies Coupled with DFT Calculations

2012 ◽  
Vol 24 (11) ◽  
pp. 2168-2177 ◽  
Author(s):  
Sabine Devautour-Vinot ◽  
Guillaume Maurin ◽  
Christian Serre ◽  
Patricia Horcajada ◽  
Denise Paula da Cunha ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Dielectric Relaxation ◽  
Structure And Dynamics

ChemInform Abstract: Structure and Dynamics of the Functionalized MOF Type UiO-66(Zr): NMR and Dielectric Relaxation Spectroscopies Coupled with DFT Calculations.

ChemInform ◽  
2012 ◽  
Vol 43 (32) ◽  
pp. no-no
Author(s):  
Sabine Devautour-Vinot ◽  
Guillaume Maurin ◽  
Christian Serre ◽  
Patricia Horcajada ◽  
Denise Paula da Cunha ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Dielectric Relaxation ◽  
Structure And Dynamics ◽  
Abstract Structure

A combined theoretical and experimental EXAFS study of the structure and dynamics of Au147 nanoparticles

2016 ◽  
Vol 6 (18) ◽  
pp. 6879-6885 ◽  
Author(s):  
Zhiyao Duan ◽  
Yuanyuan Li ◽  
Janis Timoshenko ◽  
Samuel T. Chill ◽  
Rachel M. Anderson ◽  
...  
Keyword(s):  
Thermal Properties ◽  
Dft Calculations ◽  
Structure And Dynamics ◽  
Exafs Study

We demonstrated the capability of combined EXAFS and DFT calculations for characterizing the structural and thermal properties of Au147 clusters.

Structure determination of Ba5AlF13 by coupling electron, synchrotron and neutron powder diffraction, solid-state NMR and ab initio calculations

2016 ◽  
Vol 45 (39) ◽  
pp. 15565-15574 ◽  
Author(s):  
Charlotte Martineau ◽  
Mathieu Allix ◽  
Matthew R. Suchomel ◽  
Florence Porcher ◽  
François Vivet ◽  
...  
Keyword(s):  
Solid State ◽  
Dft Calculations ◽  
Powder Diffraction ◽  
Solid State Nmr ◽  
Neutron Powder Diffraction ◽  
Complementary Information ◽  
Electron Synchrotron ◽  
Structure And Dynamics ◽  
Fast Mas

The structure and dynamics of Ba5AlF13 are resolved by combining complementary information from powder diffraction, 27Al and 19F ultra-fast MAS NMR and DFT calculations.

Structure and Dynamics of Polymer−Surfactant Complexes:  Dielectric Relaxation Studies

2003 ◽  
Vol 107 (51) ◽  
pp. 14164-14170 ◽  
Author(s):  
Adalberto Bonincontro ◽  
Paolo Michiotti ◽  
Camillo La Mesa
Keyword(s):  
Dielectric Relaxation ◽  
Structure And Dynamics ◽  
Relaxation Studies ◽  
Polymer Surfactant

MLCT State Structure and Dynamics of a Copper(I) Diimine Complex Characterized by Pump−Probe X-ray and Laser Spectroscopies and DFT Calculations

2003 ◽  
Vol 125 (23) ◽  
pp. 7022-7034 ◽  
Author(s):  
Lin X. Chen ◽  
George B. Shaw ◽  
Irina Novozhilova ◽  
Tao Liu ◽  
Guy Jennings ◽  
...  
Keyword(s):  
Dft Calculations ◽  
State Structure ◽  
Pump Probe ◽  
X Ray ◽  
Structure And Dynamics ◽  
Mlct State

Solid State NMR Study and Density Functional Theory (DFT) Calculations of Structure and Dynamics of Poly(p-xylylenes)

2009 ◽  
Vol 113 (16) ◽  
pp. 5464-5472 ◽  
Author(s):  
A. Sroka-Bartnicka ◽  
S. Olejniczak ◽  
W. Ciesielski ◽  
A. Nosal ◽  
H. Szymanowski ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Dft Calculations ◽  
Solid State Nmr ◽  
Density Functional ◽  
Functional Theory ◽  
Structure And Dynamics ◽  
Nmr Study

Regioselective protonation of ferrocene in superacid and formation of a C—H—Fe bond. An experimental and theoretical study of the structure and dynamics of the ferrocenonium ion

1999 ◽  
Vol 77 (5-6) ◽  
pp. 628-633 ◽  
Author(s):  
Annika Karlsson ◽  
Anders Broo ◽  
Per Ahlberg
Keyword(s):  
Low Temperature ◽  
Potential Energy ◽  
Dft Calculations ◽  
Direct Observation ◽  
Theoretical Study ◽  
Exchange Reactions ◽  
Hybrid Functional ◽  
H Nmr ◽  
Structure And Dynamics ◽  
Fashion Studies

Protonation of ferrocene has been suggested to take place on carbon (exo-protonation) or iron (endo-protonation). However, experiments have not been conclusive because of interfering exchange reactions. Now low-temperature protonation of ferrocene and [2H10]-ferrocene in superacid and direct observation of the carbocation by 1H NMR at low temperature shows only primary protonation and that it exclusively takes place in an endo-fashion. Studies by DFT calculations using B3LYP hybrid functional indicate the presence of an intramolecular nonlinear C—H—Fe bond and that the proton might be delocalized between carbon and iron. Potential energy barriers for degenerate rearrangements of the hydride bridged carbocation are low, suggesting that the proton might be delocalized between all 10 carbons and iron. The NMR results are consistent with such an interpretation.Key words: regioselective, protonation, superacid, ferrocenonium ion.

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