Combined Solid-State NMR and Computational Approach for Probing the CO2 Binding Sites in a Porous-Organic Polymer

2017 ◽  
Vol 121 (16) ◽  
pp. 8850-8856 ◽  
Author(s):  
Michele R. Chierotti ◽  
Muhamed Amin ◽  
Youssef S. Hassan ◽  
Rana R. Haikal ◽  
Claudio Garino ◽  
...  
Keyword(s):  
Solid State ◽  
Binding Sites ◽  
Solid State Nmr ◽  
Computational Approach ◽  
Organic Polymer ◽  
Porous Organic Polymer

scholarly journals Improved Understanding of Atomic Ordering in Y4SixAl2–xO9–xNx Materials Using a Combined Solid-State NMR and Computational Approach

2020 ◽  
Vol 124 (43) ◽  
pp. 23976-23987
Author(s):  
V. R. Seymour ◽  
J. M. Griffin ◽  
B. E. Griffith ◽  
S. J. Page ◽  
D. Iuga ◽  
...  
Keyword(s):  
Solid State ◽  
Solid State Nmr ◽  
Computational Approach ◽  
Atomic Ordering

The suppression of lithium dendrites by a triazine-based porous organic polymer-laden PEO-based electrolyte and its application for all-solid-state lithium batteries

2020 ◽  
Vol 4 (3) ◽  
pp. 933-940
Author(s):  
N. Angulakshmi ◽  
R. Baby Dhanalakshmi ◽  
Murugavel Kathiresan ◽  
Yingke Zhou ◽  
A. Manuel Stephan
Keyword(s):  
Solid State ◽  
Lithium Batteries ◽  
Organic Polymer ◽  
Porous Organic Polymer ◽  
Lithium Dendrites

A triazene-p-phenylenediamine-based porous organic polymer (TP-POP) was successfully synthesized and incorporated as a filler in the PEO + LiTFSI matrix.

scholarly journals Measuring multiple 17O–13C J-couplings in naphthalaldehydic acid: a combined solid state NMR and density functional theory approach

2020 ◽  
Vol 22 (6) ◽  
pp. 3400-3413 ◽  
Author(s):  
Gregory J. Rees ◽  
Stephen P. Day ◽  
Kristian E. Barnsley ◽  
Dinu Iuga ◽  
Jonathan R. Yates ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Solid State Nmr ◽  
Density Functional ◽  
Computational Approach ◽  
Theory Approach ◽  
Functional Theory

A combined multinuclear solid-state NMR and a density functional theory computational approach, with SIMPSON simulations, is evaluated to determine the four heteronuclear 1J(13C,17O) couplings in naphthalaldehydic acid.

Unraveling the Hydrogen Bond Network in a Theophylline–Pyridoxine Salt Cocrystal by a Combined X-ray Diffraction, Solid-State NMR, and Computational Approach

2018 ◽  
Vol 18 (4) ◽  
pp. 2225-2233 ◽  
Author(s):  
Federica Rossi ◽  
Paolo Cerreia Vioglio ◽  
Simone Bordignon ◽  
Valeria Giorgio ◽  
Carlo Nervi ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Solid State ◽  
Solid State Nmr ◽  
Computational Approach ◽  
Hydrogen Bond Network ◽  
X Ray Diffraction ◽  
X Ray ◽  
Bond Network

scholarly journals Reversible Topochemical Polymerization and Depolymerization of a Crystalline Three-Dimensional Porous Organic Polymer with C–C Bond Linkages

2021 ◽  
Author(s):  
Chenyue Sun ◽  
Julius Oppenheim ◽  
Grigorii Skorupskii ◽  
Luming Yang ◽  
Mircea Dincă
Keyword(s):  
Solid State ◽  
Error Correction ◽  
Three Dimensional ◽  
Organic Polymer ◽  
Topochemical Reaction ◽  
High Crystallinity ◽  
Porous Organic Polymer ◽  
Topochemical Polymerization ◽  
Thermal Depolymerization ◽  
Structure Description

Three-dimensionally connected porous organic polymers are of interest because of their potential in adsorption, separation, and sensing, among others. When crystalline, they also afford accurate structure description, which in turn can enable particular functions. However, crystallization of three-dimensional (3D) polymers is challenging. This is especially true when targeting polymerization via stable C–C bonds, whose formation is usually irreversible and does not allow for error correction typically required for crystallization. Here, we report polyMTBA, the first 3D-connected crystalline organic polymer with permanent porosity, here formed via C–C linkages. High crystallinity is achieved by solid-state topochemical reaction within monomer MTBA crystals. polyMTBA is recyclable via thermal depolymerization and is solution-processable via its soluble monomers. These results reveal topochemical polymerization as a compelling methodology for generating stable, crystalline, and porous 3D organic frameworks.

Characterization of the sodium binding sites in microcrystalline ATP by 23Na-solid-state NMR and ab initio calculations

2009 ◽  
Vol 362 (4) ◽  
pp. 1071-1077 ◽  
Author(s):  
Martin Nausner ◽  
Jiři Brus ◽  
Martin Häubl ◽  
Norbert Müller ◽  
Wolfgang Schoefberger
Keyword(s):  
Solid State ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Binding Sites ◽  
Solid State Nmr ◽  
Sodium Binding

scholarly journals Reversible Topochemical Polymerization and Depolymerization of a Crystalline Three-Dimensional Porous Organic Polymer with C–C Bond Linkages

2021 ◽  
Author(s):  
Chenyue Sun ◽  
Julius Oppenheim ◽  
Grigorii Skorupskii ◽  
Luming Yang ◽  
Mircea Dinca
Keyword(s):  
Solid State ◽  
Error Correction ◽  
Three Dimensional ◽  
Organic Polymer ◽  
Topochemical Reaction ◽  
High Crystallinity ◽  
Porous Organic Polymer ◽  
Topochemical Polymerization ◽  
Thermal Depolymerization ◽  
Structure Description

Abstract Three-dimensionally connected porous organic polymers are of interest because of their potential in adsorption, separation, and sensing, among others. When crystalline, they also afford accurate structure description, which in turn can enable particular functions. However, crystallization of three-dimensional (3D) polymers is challenging. This is especially true when targeting polymerization via stable C–C bonds, whose formation is usually irreversible and does not allow for error correction typically required for crystallization. Here, we report polyMTBA, the first 3D-connected crystalline organic polymer with permanent porosity, here formed via C–C linkages. High crystallinity is achieved by solid-state topochemical reaction within monomer MTBA crystals. polyMTBA is recyclable via thermal depolymerization and is solution-processable via its soluble monomers. These results reveal topochemical polymerization as a compelling methodology for generating stable, crystalline, and porous 3D organic frameworks.

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