31P and 195Pt solid-state NMR and DFT studies on platinum(i) and platinum(ii) complexes

2018 ◽  
Vol 47 (27) ◽  
pp. 8884-8891 ◽  
Author(s):  
Stefano Todisco ◽  
Giacomo Saielli ◽  
Vito Gallo ◽  
Mario Latronico ◽  
Antonino Rizzuti ◽  
...  
Keyword(s):  
Solid State ◽  
Dft Calculations ◽  
Solid State Nmr ◽  
Nmr Spectra ◽  
Pulse Sequence ◽  
Spin Orbit ◽  
Dft Studies ◽  
Relativistic Dft

31P and 195Pt solid state NMR spectra on anti-[(PHCy)ClPt(μ-PCy2)2Pt(PHCy)Cl] (3) and [(PHCy2)Pt(μ-PCy2)(κ2P,O-μ-POCy2)Pt(PHCy2)] (Pt–Pt) (4) were recorded under CP/MAS conditions (31P) or with the CP/CPMG pulse sequence (195Pt) and compared to data obtained by relativistic DFT calculations of 31P and 195Pt CS tensors and isotropic shielding at the ZORA Spin Orbit level.

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 Use of Solid-State NMR Spectroscopy for the Characterization of Molecular Structure and Dynamics in Solid Polymer and Hybrid Electrolytes

Polymers ◽  
2021 ◽  
Vol 13 (8) ◽  
pp. 1207
Author(s):  
Gabrielle Foran ◽  
Nina Verdier ◽  
David Lepage ◽  
Cédric Malveau ◽  
Nicolas Dupré ◽  
...  
Keyword(s):  
Solid State ◽  
Nmr Spectroscopy ◽  
Solid State Nmr ◽  
Pulse Sequence ◽  
Dynamic Properties ◽  
Double Resonance ◽  
Solid Polymer ◽  
Pulse Field ◽  
Solid State Nmr Spectroscopy

Solid-state NMR spectroscopy is an established experimental technique which is used for the characterization of structural and dynamic properties of materials in their native state. Many types of solid-state NMR experiments have been used to characterize both lithium-based and sodium-based solid polymer and polymer–ceramic hybrid electrolyte materials. This review describes several solid-state NMR experiments that are commonly employed in the analysis of these systems: pulse field gradient NMR, electrophoretic NMR, variable temperature T1 relaxation, T2 relaxation and linewidth analysis, exchange spectroscopy, cross polarization, Rotational Echo Double Resonance, and isotope enrichment. In this review, each technique is introduced with a short description of the pulse sequence, and examples of experiments that have been performed in real solid-state polymer and/or hybrid electrolyte systems are provided. The results and conclusions of these experiments are discussed to inform readers of the strengths and weaknesses of each technique when applied to polymer and hybrid electrolyte systems. It is anticipated that this review may be used to aid in the selection of solid-state NMR experiments for the analysis of these systems.

scholarly journals Synthesis, characterization and modeling of self-assembled porphyrin nanorods

2019 ◽  
Vol 23 (11n12) ◽  
pp. 1346-1354 ◽  
Author(s):  
Danielle Laurencin ◽  
Pascal G. Yot ◽  
Christel Gervais ◽  
Yannick Guari ◽  
Sébastien Clément ◽  
...  
Keyword(s):  
Solid State ◽  
Nmr Spectroscopy ◽  
Dft Calculations ◽  
Powder Diffraction ◽  
Solid State Nmr ◽  
Molecular Level ◽  
Ion Association ◽  
Free Base ◽  
X Ray ◽  
Solid State Nmr Spectroscopy

Porphyrin nanorods were prepared by ion-association between free-base meso 5,10,15,20-tetrakis-(4-[Formula: see text]-methylpyridinium)porphyrin cations and tetraphenylborate anions. The nanorods have variable lengths (up to a few micrometers long) and diameters ([Formula: see text]50–500 nm). Their structure at the molecular level was elucidated by combining multinuclear solid state NMR spectroscopy, synchrotron X-ray powder diffraction and DFT calculations.

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

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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