Nature of Chemical and Topological Disorder in Borogermanate Glasses: Insights from B-11 and O-17 Solid-State NMR and Quantum Chemical Calculations

2010 ◽  
Vol 114 (1) ◽  
pp. 412-420 ◽  
Author(s):  
Sung Keun Lee ◽  
Hyun Na Kim ◽  
Bum Han Lee ◽  
Hyo-Im Kim ◽  
Eun Jeong Kim
Keyword(s):  
Solid State ◽  
Quantum Chemical Calculations ◽  
Solid State Nmr ◽  
Quantum Chemical ◽  
Topological Disorder

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.

Effect of Impregnation on the Structure of Niobium Oxide/Alumina Catalysts Studied by Multinuclear Solid-State NMR, FTIR, and Quantum Chemical Calculations

2015 ◽  
Vol 119 (19) ◽  
pp. 10400-10411 ◽  
Author(s):  
Evgeniy Papulovskiy ◽  
Dzhalil F. Khabibulin ◽  
Victor V. Terskikh ◽  
Eugene A. Paukshtis ◽  
Valentina M. Bondareva ◽  
...  
Keyword(s):  
Solid State ◽  
Quantum Chemical Calculations ◽  
Solid State Nmr ◽  
Quantum Chemical ◽  
Niobium Oxide ◽  
Alumina Catalysts

Structure of Molecular Tweezer Complexes in the Solid State:  NMR Experiments, X-ray Investigations, and Quantum Chemical Calculations

2007 ◽  
Vol 129 (5) ◽  
pp. 1293-1303 ◽  
Author(s):  
Torsten Schaller ◽  
Uta P. Büchele ◽  
Frank-Gerrit Klärner ◽  
Dieter Bläser ◽  
Roland Boese ◽  
...  
Keyword(s):  
Solid State ◽  
Quantum Chemical Calculations ◽  
Solid State Nmr ◽  
Quantum Chemical ◽  
X Ray ◽  
Molecular Tweezer

A Study of a Molecular Tweezer Host–Guest System by a Combination of Quantum-Chemical Calculations and Solid-State NMR Experiments

2002 ◽  
Vol 22 (2-3) ◽  
pp. 128-153 ◽  
Author(s):  
Christian Ochsenfeld ◽  
Felix Koziol ◽  
Steven P. Brown ◽  
Torsten Schaller ◽  
Uta P. Seelbach ◽  
...  
Keyword(s):  
Solid State ◽  
Quantum Chemical Calculations ◽  
Solid State Nmr ◽  
Quantum Chemical ◽  
Guest System ◽  
Molecular Tweezer
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