Combining insights from solid-state NMR and first principles calculation: applications to the 19F NMR of octafluoronaphthalene

2007 ◽  
Vol 9 (19) ◽  
pp. 2389 ◽  
Author(s):  
Andrew J. Robbins ◽  
William T. K. Ng ◽  
Dominik Jochym ◽  
Thomas W. Keal ◽  
Stewart J. Clark ◽  
...  
Keyword(s):  
Solid State ◽  
First Principles ◽  
Solid State Nmr ◽  
First Principles Calculation ◽  
19F Nmr

First-principles calculation of 11B solid-state NMR parameters of boron-rich compounds I: the rhombohedral boron modifications and B12X2 (X = P, As, O)

2021 ◽  
Vol 23 (1) ◽  
pp. 470-486
Author(s):  
Martin Ludwig ◽  
Harald Hillebrecht
Keyword(s):  
Solid State ◽  
First Principles ◽  
Solid State Nmr ◽  
Magic Angle Spinning ◽  
First Principles Calculation ◽  
Magic Angle ◽  
First Principles Calculations ◽  
Nuclear Magnetic Resonance Spectra ◽  
Angle Spinning ◽  
Rhombohedral Boron

This study reports on solid-state nuclear magnetic resonance spectra under magic angle spinning conditions of the rhombohedral structures α-B and B12P2 together with parameter sets from first principles calculations on α-B and B12X2 (X = P, As, O).

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.

Using17O solid-state NMR and first principles calculation to characterise structure and dynamics in inorganic framework materials

2007 ◽  
Vol 45 (S1) ◽  
pp. S144-S155 ◽  
Author(s):  
Anne Soleilhavoup ◽  
Matthew R. Hampson ◽  
Stewart J. Clark ◽  
John S. O. Evans ◽  
Paul Hodgkinson
Keyword(s):  
Solid State ◽  
First Principles ◽  
Solid State Nmr ◽  
First Principles Calculation ◽  
Framework Materials ◽  
Structure And Dynamics ◽  
Inorganic Framework

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

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.

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.

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
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