scholarly journals Location, Acid Strength, and Mobility of the Acidic Protons in Keggin 12-H3PW12O40: A Combined Solid-State NMR Spectroscopy and DFT Quantum Chemical Calculation Study.

ChemInform ◽  
2006 ◽  
Vol 37 (15) ◽  
Author(s):  
Jun Yang ◽  
Michael J. Janik ◽  
Ding Ma ◽  
Anmin Zheng ◽  
Mingjin Zhang ◽  
...  
Keyword(s):  
Solid State ◽  
Nmr Spectroscopy ◽  
Quantum Chemical Calculation ◽  
Solid State Nmr ◽  
Quantum Chemical ◽  
Acid Strength ◽  
Chemical Calculation ◽  
Solid State Nmr Spectroscopy

Characterisation of Germanium Monohalides by Solid-State NMR Spectroscopy and First Principles Quantum Chemical Calculations

2013 ◽  
Vol 66 (10) ◽  
pp. 1202 ◽  
Author(s):  
Margaret A. Hanson ◽  
Andreas Schnepf ◽  
Victor V. Terskikh ◽  
Yining Huang ◽  
Kim M. Baines
Keyword(s):  
Solid State ◽  
Nmr Spectroscopy ◽  
Quantum Chemical Calculations ◽  
First Principles ◽  
Solid State Nmr ◽  
Quantum Chemical ◽  
Solid State Nmr Spectroscopy ◽  
Amorphous Nature ◽  
Solid State Structures

Germanium(i) monohalides are useful starting materials to synthesise small, well defined germanium nanoclusters. However, due to the amorphous nature of solid GeBr and GeCl, details of their solid-state structures remain largely unknown. We investigate the arrangement within these novel binary materials using 35Cl, 79Br, and 73Ge solid-state NMR spectroscopy at 21.1 T and first principles quantum chemical calculations in order to suggest a possible model for the structure.

Molecular level investigations of phosphate sorption on corundum (α-Al2O3) by 31P solid state NMR, ATR-FTIR and quantum chemical calculation

2013 ◽  
Vol 107 ◽  
pp. 252-266 ◽  
Author(s):  
Wei Li ◽  
Andro-Marc Pierre-Louis ◽  
Kideok D. Kwon ◽  
James D. Kubicki ◽  
Daniel R. Strongin ◽  
...  
Keyword(s):  
Solid State ◽  
Quantum Chemical Calculation ◽  
Solid State Nmr ◽  
Quantum Chemical ◽  
Molecular Level ◽  
Chemical Calculation ◽  
Phosphate Sorption ◽  
Α Al2o3
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