First-principles simulations of the 27Al and 17O solid-state NMR spectra of the CaAl2Si3O10 glass

2012 ◽  
Vol 131 (3) ◽  
Author(s):  
Alfonso Pedone ◽  
Elisa Gambuzzi ◽  
Gianluca Malavasi ◽  
Maria Cristina Menziani
Keyword(s):  
Solid State ◽  
First Principles ◽  
Solid State Nmr ◽  
Nmr Spectra

scholarly journals Combining solid-state NMR spectroscopy with first-principles calculations – a guide to NMR crystallography

2016 ◽  
Vol 52 (45) ◽  
pp. 7186-7204 ◽  
Author(s):  
Sharon E. Ashbrook ◽  
David McKay
Keyword(s):  
Solid State ◽  
Nmr Spectroscopy ◽  
Dft Calculations ◽  
First Principles ◽  
Solid State Nmr ◽  
Nmr Spectra ◽  
First Principles Calculations ◽  
Recent Developments ◽  
Future Potential ◽  
Nmr Crystallography

DFT calculations are an important tool in assigning and interpreting NMR spectra of solids: we discuss recent developments and their future potential in the context of NMR crystallography.

scholarly journals First-principles calculation of 11B solid-state NMR parameters of boron-rich compounds II: the orthorhombic phases MgB7 and MgB12C2 and the boron modification γ-B28

2021 ◽  
Vol 23 (6) ◽  
pp. 3883-3897
Author(s):  
Martin Ludwig ◽  
Harald Hillebrecht
Keyword(s):  
Solid State ◽  
First Principles ◽  
Solid State Nmr ◽  
Nmr Spectra ◽  
First Principles Calculation ◽  
Nmr Parameters ◽  
Boron Modification

After referencing 11B NMR spectra for molecular icosahedral boranes and the subsequent transfer to boron-rich borides of the α-rB12 type, we show that NMR spectra of borides with four or five symmetry-independent boron atoms can also be calculated.

Solid state NMR spectra of rapidly quenched superionic glasses composed of two lithium ortho-oxosalts

1996 ◽  
Vol 86-88 ◽  
pp. 535-538 ◽  
Author(s):  
Masanari Takahashi ◽  
Hiroshi Toyuki ◽  
Masahiro Tatsumisago ◽  
Tsutomu Minami
Keyword(s):  
Solid State ◽  
Solid State Nmr ◽  
Nmr Spectra

Solid State NMR Spectra of Tall Fescue Seed

1997 ◽  
pp. 255-256 ◽  
Author(s):  
J. F. Green ◽  
K. D. Gwinn ◽  
G. W. Kabalka ◽  
C. L. Anderson
Keyword(s):  
Solid State ◽  
Tall Fescue ◽  
Solid State Nmr ◽  
Nmr Spectra

scholarly journals Ion Dynamics and CO2 Absorption Properties of Nb-, Ta-, and Y-Doped Li2ZrO3 Studied by Solid-State NMR, Thermogravimetry, and First-Principles Calculations

2017 ◽  
Vol 121 (40) ◽  
pp. 21877-21886 ◽  
Author(s):  
Matthew T. Dunstan ◽  
Hannah Laeverenz Schlogelhofer ◽  
John M. Griffin ◽  
Matthew S. Dyer ◽  
Michael W. Gaultois ◽  
...  
Keyword(s):  
Solid State ◽  
First Principles ◽  
Solid State Nmr ◽  
Co2 Absorption ◽  
Ion Dynamics ◽  
First Principles Calculations ◽  
Absorption Properties

Thermosetting Mechanism Study of Organosilicon Polymer Containing Carborane by Solid-State NMR Spectroscopy

1999 ◽  
Vol 576 ◽  
Author(s):  
H. Kimura ◽  
K. Okita ◽  
M. Ichitani ◽  
M. Yonezawa ◽  
T. Sugimoto
Keyword(s):  
Solid State ◽  
Solid State Nmr ◽  
Nmr Spectra ◽  
Main Chain ◽  
Addition Reaction ◽  
Side Chain ◽  
Mechanism Study ◽  
Nmr Method ◽  
Organosilicon Polymer ◽  
Thermal Stable

ABSTRACTThe thermosetting mechanism of an organosilicon polymer containing carborane has been studied utilizing the 13and 29Si solid-state NMR method. The polymer having C≡C bonds in the main chain and CH═CH2, Si-H bonds, and carborane in the bulky side chain, shows a very highly thermal stability in air by curing. From 13C and 29Si NMR spectra of the polymer, it was found that the intermolecular cross-linking reactions of the polymer was due to (1) the diene reaction between Ph-C≡C and C≡C and (2) the addition reaction between side chain terminal and Ph-C≡C and between CH═CH2 and Si–H, and a very highly thermal stable structure is formed.

95Mo solid-state NMR spectra of molybdates

1988 ◽  
Vol 148 (5) ◽  
pp. 413-416 ◽  
Author(s):  
V.M. Mastikhin ◽  
O.B. Lapina ◽  
R.I. Maximovskaya
Keyword(s):  
Solid State ◽  
Solid State Nmr ◽  
Nmr Spectra

35Cl solid-state NMR of HCl salts of active pharmaceutical ingredients: structural prediction, spectral fingerprinting and polymorph recognition

CrystEngComm ◽  
2014 ◽  
Vol 16 (31) ◽  
pp. 7334-7356 ◽  
Author(s):  
Marcel Hildebrand ◽  
Hiyam Hamaed ◽  
Andrew M. Namespetra ◽  
John M. Donohue ◽  
Riqiang Fu ◽  
...  
Keyword(s):  
Solid State ◽  
Plane Wave ◽  
Dft Calculations ◽  
First Principles ◽  
Solid State Nmr ◽  
Active Pharmaceutical Ingredients ◽  
Structural Prediction ◽  
Pharmaceutical Ingredients

A series of HCl salts of active pharmaceutical ingredients (APIs) have been characterized via35Cl solid-state NMR (SSNMR) spectroscopy and first-principles plane-wave DFT calculations of 35Cl NMR interaction tensors.

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