scholarly journals Complex H-bonded silanol network in zeolites revealed by IR and NMR spectroscopy combined with DFT calculations

2021 ◽  
Author(s):  
Eddy Dib ◽  
Izabel [email protected] ◽  
Georgi N. Vayssilov ◽  
Hristiyan A Aleksandrov ◽  
Svetlana Mintova
Keyword(s):  
Nmr Spectroscopy ◽  
Dft Calculations ◽  
Acid Sites ◽  
Ir And Nmr Spectroscopy

The amount and location of acid sites (strong Brønsted and weak silanols) in zeolites are crucial for their applications. In this work we revealed the enigma of the complex H-bonded...

Synthesis and Caracterization of some New 1H-3-aryl-7-etoxycarbonyl-6-methyl-pyrazolo[5,1-c][1,2,4]triazoles

2008 ◽  
Vol 59 (1) ◽  
pp. 41-44
Author(s):  
Maria-Daniela Sofei ◽  
Maria Ilici ◽  
Valentin Badea ◽  
Carol Csunderlik ◽  
Vasile-Nicolae Bercean
Keyword(s):  
Mass Spectrometry ◽  
Acetic Acid ◽  
Nmr Spectroscopy ◽  
Sodium Acetate ◽  
Glacial Acetic Acid ◽  
Ir And Nmr Spectroscopy

The synthesis of 1H-3-aryl-7-ethoxycarbonyl-6-methyl-pyrazolo[5,1-c][1,2,4]triazoles (2) was carried out by cyclization of 1H-5-arylidenehydrazino-4-ethoxycarbonyl-3-methyl-pyrazoles (1) in the presence of bromine using glacial acetic acid as solvent and sodium acetate as base. The new nine obtained compounds were characterized by IR and NMR spectroscopy and mass spectrometry.

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.

Fries Rearrangement of Aryl Formates:  A Mechanistic Study by Means of1H,2H, and11B NMR Spectroscopy and DFT Calculations

2006 ◽  
Vol 71 (25) ◽  
pp. 9331-9340 ◽  
Author(s):  
Alessandro Bagno ◽  
Willi Kantlehner ◽  
Ralf Kress ◽  
Giacomo Saielli ◽  
Edmont Stoyanov
Keyword(s):  
Nmr Spectroscopy ◽  
Dft Calculations ◽  
Mechanistic Study ◽  
Fries Rearrangement

Synthesis, Characterization and Complexation Studies with K + and Ca2+ Cations of trans-1.2-Cyclohexanedioxydiacetamides

1988 ◽  
Vol 43 (2) ◽  
pp. 165-170 ◽  
Author(s):  
Whei Oh Lin ◽  
Maria C. B. V. de Souza ◽  
Helmut G. Alt
Keyword(s):  
Nmr Spectroscopy ◽  
Mass Spectroscopy ◽  
H Nmr ◽  
Coordination Sites ◽  
Complexation Studies ◽  
Ir And Nmr Spectroscopy ◽  
Elemental Analyses ◽  
C Nmr

The synthesis of trans-1.2-cyclohexanedioxydiacetamides starting with trans-1.2-cyclohexane-diol is described. Eleven of these compounds are characterized by IR, 1H NMR, 13C NMR and mass spectroscopy as well as elemental analyses. Most of these compounds are suitable ionophors for the cations K+ and Ca2+. The coordination sites of these ligands in the 1:2 complexes were determined by IR and NMR spectroscopy

Evaluation of Accessible Acid Sites on Solids by15N NMR Spectroscopy with Di-tert-butylpyridine as Base1

2002 ◽  
Vol 106 (5) ◽  
pp. 928-932 ◽  
Author(s):  
Dan Fǎrcaşiu ◽  
Rodica Leu ◽  
Avelino Corma
Keyword(s):  
Nmr Spectroscopy ◽  
Acid Sites

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.

Structure of 1-methyl-2-oxo-pyrido[2,1b][3,4]dihydropyrimidinium bromide studied by X-ray diffraction, FTIR and NMR spectroscopy and DFT calculations

2007 ◽  
Vol 843 (1-3) ◽  
pp. 107-115 ◽  
Author(s):  
M. Szafran ◽  
I. Kowalczyk ◽  
E. Bartoszak-Adamska ◽  
M. Jaskólski ◽  
B. Nowak-Wydra
Keyword(s):  
Nmr Spectroscopy ◽  
Dft Calculations ◽  
X Ray Diffraction ◽  
X Ray

Structures of Nonheme Oxoiron(IV) Complexes from X-ray Crystallography, NMR Spectroscopy, and DFT Calculations

2005 ◽  
Vol 44 (24) ◽  
pp. 3690-3694 ◽  
Author(s):  
Eric J. Klinker ◽  
József Kaizer ◽  
William W. Brennessel ◽  
Nathaniel L. Woodrum ◽  
Christopher J. Cramer ◽  
...  
Keyword(s):  
Nmr Spectroscopy ◽  
Dft Calculations ◽  
X Ray ◽  
X Ray Crystallography
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