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Article

20 Citations

4,781 Views

18 Pages

The Monetite Structure Probed by Advanced Solid-State NMR Experimentation at Fast Magic-Angle Spinning

Yang Yu,
Baltzar Stevensson,
Michael Pujari-Palmer,
Hua Guo,
Håkan Engqvist and
Mattias Edén

Int. J. Mol. Sci.2019, 20(24), 6356;https://doi.org/10.3390/ijms20246356

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17 December 2019

We present a solid-state nuclear magnetic resonance (NMR) spectroscopy study of the local 31 P and 1 H environments in monetite [CaHPO 4 ; dicalcium phosphate anhydrous (DCPA)], as well as their relative spatial proximities. Ea...

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Article

7 Citations

2,912 Views

24 Pages

Zwitterionic or Not? Fast and Reliable Structure Determination by Combining Crystal Structure Prediction and Solid-State NMR

Federica Bravetti,
Raffaele E. Russo,
Simone Bordignon,
Angelo Gallo,
Federica Rossi,
Carlo Nervi,
Roberto Gobetto and
Michele R. Chierotti

Molecules2023, 28(4), 1876;https://doi.org/10.3390/molecules28041876

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16 February 2023

When it comes to crystal structure determination, computational approaches such as Crystal Structure Prediction (CSP) have gained more and more attention since they offer some insight on how atoms and molecules are packed in the solid state, starting...

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Article

6 Citations

2,644 Views

22 Pages

Thermodynamically Stable Cationic Dimers in Carboxyl-Functionalized Ionic Liquids: The Paradoxical Case of “Anti-Electrostatic” Hydrogen Bonding

Loai Al-Sheakh,
Sebastian Fritsch,
Andreas Appelhagen,
Alexander Villinger and
Ralf Ludwig

Molecules2022, 27(2), 366;https://doi.org/10.3390/molecules27020366

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7 January 2022

We show that carboxyl-functionalized ionic liquids (ILs) form doubly hydrogen-bonded cationic dimers (c+=c+) despite the repulsive forces between ions of like charge and competing hydrogen bonds between cation and anion (c+–a−). This stru...

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