Insight into the formation of the tert-butyl cation confined inside H-ZSM-5 zeolite from NMR spectroscopy and DFT calculations

2016 ◽  
Vol 52 (70) ◽  
pp. 10606-10608 ◽  
Author(s):  
Mengdi Huang ◽  
Qiang Wang ◽  
Xianfeng Yi ◽  
Yueying Chu ◽  
Weili Dai ◽  
...  
Keyword(s):  
Solid State ◽  
Nmr Spectroscopy ◽  
Dft Calculations ◽  
Solid State Nmr ◽  
Complex Structures ◽  
Tert Butyl ◽  
Zeolite P ◽  
Insight Into

Solid-state NMR experiments and DFT calculations have been carried out to determine the complex structures of coadsorbed 13C-labeled tert-butanol and NH3 in acidic H-ZSM-5 zeolite.

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.

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 The acidic nature of “NMR-invisible” tri-coordinated framework aluminum species in zeolites

2019 ◽  
Vol 10 (43) ◽  
pp. 10159-10169 ◽  
Author(s):  
Shaohui Xin ◽  
Qiang Wang ◽  
Jun Xu ◽  
Yueying Chu ◽  
Pengfei Wang ◽  
...  
Keyword(s):  
Solid State ◽  
Nmr Spectroscopy ◽  
Solid State Nmr ◽  
Zeolite Catalysts ◽  
Probe Molecules ◽  
Solid State Nmr Spectroscopy ◽  
Acidic Nature ◽  
Insight Into

A unique insight into the acidic nature of the tri-coordinated framework aluminum (AlFR) in H-ZSM-5 zeolite catalysts has been provided using multi-nuclear and multi-dimensional solid-state NMR spectroscopy in conjunction with TMPO probe molecules.

Sign in / Sign up

Export Citation Format

Share Document