Quantitative Surface Coverage Calculations via Solid-State NMR for Thin Film Depositions: A Case Study for Silica and a Gallium Amidinate

2014 ◽  
Vol 118 (3) ◽  
pp. 1618-1627 ◽  
Author(s):  
Peter J. Pallister ◽  
Sydney C. Buttera ◽  
Seán T. Barry
Keyword(s):  
Thin Film ◽  
Solid State ◽  
Solid State Nmr ◽  
Surface Coverage

scholarly journals Solid State NMR Spectroscopy a Valuable Technique for Structural Insights of Advanced Thin Film Materials: A Review

Nanomaterials ◽  
2021 ◽  
Vol 11 (6) ◽  
pp. 1494
Author(s):  
Mustapha El Hariri El Nokab ◽  
Khaled O. Sebakhy
Keyword(s):  
Thin Film ◽  
Thin Films ◽  
Solid State ◽  
Solid State Nmr ◽  
Pulse Sequences ◽  
3D Structure ◽  
Spectroscopic Techniques ◽  
Film Research ◽  
Versatile Technique ◽  
Work Done

Solid-state NMR has proven to be a versatile technique for studying the chemical structure, 3D structure and dynamics of all sorts of chemical compounds. In nanotechnology and particularly in thin films, the study of chemical modification, molecular packing, end chain motion, distance determination and solvent-matrix interactions is essential for controlling the final product properties and applications. Despite its atomic-level research capabilities and recent technical advancements, solid-state NMR is still lacking behind other spectroscopic techniques in the field of thin films due to the underestimation of NMR capabilities, availability, great variety of nuclei and pulse sequences, lack of sensitivity for quadrupole nuclei and time-consuming experiments. This article will comprehensively and critically review the work done by solid-state NMR on different types of thin films and the most advanced NMR strategies, which are beyond conventional, and the hardware design used to overcome the technical issues in thin-film research.

scholarly journals Donor–acceptor stacking arrangements in bulk and thin-film high-mobility conjugated polymers characterized using molecular modelling and MAS and surface-enhanced solid-state NMR spectroscopy

2017 ◽  
Vol 8 (4) ◽  
pp. 3126-3136 ◽  
Author(s):  
Sachin R. Chaudhari ◽  
John M. Griffin ◽  
Katharina Broch ◽  
Anne Lesage ◽  
Vincent Lemaur ◽  
...  
Keyword(s):  
Thin Film ◽  
Thin Films ◽  
Solid State ◽  
Nmr Spectroscopy ◽  
Conjugated Polymers ◽  
Molecular Modelling ◽  
Solid State Nmr ◽  
High Mobility ◽  
Surface Enhanced ◽  
Donor Acceptor

DPP-DTT adopts a donor-on-acceptor stacking arrangement which is preserved in thin films.

scholarly journals The application of tailor-made force fields and molecular dynamics for NMR crystallography: a case study of free base cocaine

IUCrJ ◽  
2017 ◽  
Vol 4 (2) ◽  
pp. 175-184 ◽  
Author(s):  
Xiaozhou Li ◽  
Marcus A. Neumann ◽  
Jacco van de Streek
Keyword(s):  
Molecular Dynamics ◽  
Solid State ◽  
Force Field ◽  
Solid State Nmr ◽  
Density Functional ◽  
Chemical Shifts ◽  
Density Functional Theory Calculations ◽  
Free Base ◽  
Nmr Crystallography

Motional averaging has been proven to be significant in predicting the chemical shifts inab initiosolid-state NMR calculations, and the applicability of motional averaging with molecular dynamics has been shown to depend on the accuracy of the molecular mechanical force field. The performance of a fully automatically generated tailor-made force field (TMFF) for the dynamic aspects of NMR crystallography is evaluated and compared with existing benchmarks, including static dispersion-corrected density functional theory calculations and the COMPASS force field. The crystal structure of free base cocaine is used as an example. The results reveal that, even though the TMFF outperforms the COMPASS force field for representing the energies and conformations of predicted structures, it does not give significant improvement in the accuracy of NMR calculations. Further studies should direct more attention to anisotropic chemical shifts and development of the method of solid-state NMR calculations.

Ultra-wideline 14N solid-state NMR as a method for differentiating polymorphs: glycine as a case study

CrystEngComm ◽  
2015 ◽  
Vol 17 (28) ◽  
pp. 5225-5236 ◽  
Author(s):  
Stanislav L. Veinberg ◽  
Zachary W. Friedl ◽  
Kristopher J. Harris ◽  
Luke A. O'Dell ◽  
Robert W. Schurko
Keyword(s):  
Solid State ◽  
Solid State Nmr ◽  
Nitrogen Containing Compounds

14N solid-state NMR is useful for differentiating polymorphs and chemically distinct nitrogen-containing compounds. A case study of glycine is presented.

scholarly journals Melting of Low Molecular Weight Compounds in Confinement Observed by2H-Solid State NMR: Biphenyl, a Case Study

2012 ◽  
Vol 226 (11-12) ◽  
pp. 1169-1186 ◽  
Author(s):  
Nader de Sousa Amadeu ◽  
Bob Grünberg ◽  
Jarek Frydel ◽  
Mayke Werner ◽  
Hans-Heinrich Limbach ◽  
...  
Keyword(s):  
Molecular Weight ◽  
Solid State ◽  
Solid State Nmr ◽  
Low Molecular Weight ◽  
Low Molecular Weight Compounds

scholarly journals Combining Molecular and Spin Dynamics Simulations with Solid-State NMR: A Case Study of Amphiphilic Lysine–Leucine Repeat Peptide Aggregates

2019 ◽  
Vol 123 (51) ◽  
pp. 10915-10929 ◽  
Author(s):  
Prashant S. Emani ◽  
Yeneneh Y. Yimer ◽  
Stephen K. Davidowski ◽  
Rachel N. Gebhart ◽  
Helen E. Ferreira ◽  
...  
Keyword(s):  
Solid State ◽  
Solid State Nmr ◽  
Spin Dynamics ◽  
Dynamics Simulations
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