Dissecting the Effects of Water Guest Adsorption and Framework Breathing on the AlO4(OH)2 Centers of Metal-Organic Framework MIL-53 (Al) by Solid State NMR and Structural Analysis

2021 ◽  
Author(s):  
Alexander G. Stepanov ◽  
Alexander E. Khudozhitkov ◽  
Sergei S. Arzumanov ◽  
Alexander V. Toktarev ◽  
Svetlana Cherepanova ◽  
...  
Keyword(s):  
Solid State Nmr ◽  
Metal Organic Framework ◽  
Structural Phase ◽  
Quadrupole Coupling Constant ◽  
Coupling Constant ◽  
Aluminium Atom ◽  
Quadrupole Coupling ◽  
Adsorption Of Water ◽  
Metal Organic ◽  
The Relationship

The relationship between the adsorption of water on MIL-53 (Al) MOF, the structural phase of MIL-53 (Al), and quadrupole coupling constant of 27Al framework aluminium atom (QCC) of the MOF...

7Li-Solid-State-NMR of [Li(N,N,N',N'-Tetramethylethylenediamine)] CLO4 and [Li (N,N,N', N'-Tetramethylethylenediamine)2] Al(CH3)4

1992 ◽  
Vol 47 (1-2) ◽  
pp. 117-119 ◽  
Author(s):  
Tanja Pietraß ◽  
Paul K. Burkert ◽  
Hans H. Karsch
Keyword(s):  
Solid State ◽  
Solid State Nmr ◽  
Quadrupole Coupling Constant ◽  
Positive Temperature ◽  
Coupling Constant ◽  
Axially Symmetric ◽  
Temperature Range ◽  
Central Transition ◽  
Quadrupole Coupling ◽  
Motional Narrowing

Abstract The temperature dependent 7Li-solid-state-NMR spectra of the two compounds [Li(N,N,N',N'- tetramethylethylenediamine)]ClO4 and [Li(N,N,N\N tetramethylethylenediamine)2]Al(CH3)4 are presented. Both compounds were investigated in the temperature range 160 K ≦ T ≦ 360 K. Above room temperature, the spectra for the tetramethylaluminate show the typical line shape for a first-order quadrupolar-disturbed central transition with an axially symmetric asymmetry parameter and a slightly positive temperature dependence of the quadrupole coupling constant. The mean temperature coefficient ά = + 9 • 10-4 K -1 . The quadrupole coupling constant is in the range of 36-39 kHz. In the Temperature range 240 K ≦ T ≦ 275 K the quadrupolar splitting cannot be resolved. Below 240 K the quadrupole coupling constant is about 100 kHz. Contrarily, in the Perchlorate the quadrupole coupling constant is 75 kHz and is temperature independent. With increasing temperature the satellites lower in intensity and the central transition undergoes motional narrowing

scholarly journals 7Li Solid State NMR Study of a TMEDA Complex of Trimethylsilylcyclopentadienyllithium

1993 ◽  
Vol 48 (11) ◽  
pp. 1555-1557 ◽  
Author(s):  
Tanja Pietraß ◽  
Paul K. Burkert
Keyword(s):  
Solid State ◽  
Nmr Spectroscopy ◽  
Solid State Nmr ◽  
Quadrupole Coupling Constant ◽  
Structural Features ◽  
Coupling Constant ◽  
X Ray ◽  
Nmr Study ◽  
Quadrupole Coupling ◽  
Increasing Temperature

7Li solid state NMR spectroscopy of Ν,Ν,N′,N′-tetramethylethylenediamine-trimethylsilylcyclopentadienyllithium yielded an unusually large quadrupole coupling constant, that decreases with increasing temperature (188-165 kHz in the temperature range 210-335 K). Structural features, known from the X-ray analysis, are compared with the NMR results.

The Structure of Glasses Studied by MAS-NMR Spectroscopy of Quadrupolar Nuclei

1996 ◽  
Vol 51 (5-6) ◽  
pp. 585-590 ◽  
Author(s):  
W. Müller-Warmuth
Keyword(s):  
Nmr Spectroscopy ◽  
Solid State Nmr ◽  
Quadrupole Coupling Constant ◽  
Oxide Glass ◽  
Ternary Oxide ◽  
Quadrupolar Nuclei ◽  
Coupling Constant ◽  
Structure Of Glasses ◽  
Quadrupole Coupling ◽  
Satellite Transition

High-resolution solid state NMR spectroscopy of quadrupolar nuclei (preferentially27Al) has been employed to study the microstructure of glasses. Importance has been attached tothe extraction of the fundamental NMR parameters like chemical shift, quadrupole coupling constantetc., from the spectra, first of all by applying satellite transition spectroscopy. Exemplary resultsare represented for ternary oxide glass systems such as K2O-Al2O3-SiO2, B2O3-Al2O3-P2O5, Na2O-B2O3-SiO2 and Na2O-B2O3-Al2O3.

Temperature dependence of the 59Co quadrupole coupling constant in K3Co(CN)6

1980 ◽  
Vol 58 (1) ◽  
pp. 68-73 ◽  
Author(s):  
J. A. J. Lourens ◽  
E. Smit
Keyword(s):  
Temperature Dependence ◽  
Structural Phase ◽  
Intermediate Frequency ◽  
Quadrupole Coupling Constant ◽  
Coupling Constants ◽  
Positive Contribution ◽  
Coupling Constant ◽  
Quadrupole Coupling ◽  
Bond Stretching ◽  
Modes Of Vibration

Expressions are presented for calculating the effects of bond-stretching and rotational modes of vibration on the temperature dependence of quadrupole coupling constants in crystals. Contributions to the motional averaging of the electric field gradient tensor arising from point charges, point dipoles, and overlap of closed wave functions are evaluated and the resulting expressions applied to analyse the temperature variation of the 59Co quadrupole coupling constant in K3Co(CN)6. Both stretching and rotational internal modes of vibration of the Co(CN)6 octahedron had to be taken into account to analyse the data. In particular, an intermediate frequency mode of wavenumber 414 cm−1 has been found to make a substantial and positive contribution to the shift in coupling constant arising from the low (~ 100 cm−1) and intermediate frequency (~ 400 cm−1) modes. The remainder of the shift (~ 90%) has been attributed to a rotary mode of wavenumber 26 cm−1. The extracted temperature dependence of this mode points to the possible existence of a structural phase transition in K3Co(CN)6 below 100 K.

Microwave Spectrum, Structure, Dipole Moment, and Quadrupole Coupling Constant of Propargyl Chloride

1958 ◽  
Vol 29 (2) ◽  
pp. 444-445 ◽  
Author(s):  
Eizi Hirota ◽  
Takeshi Oka ◽  
Yonezo Morino
Keyword(s):  
Dipole Moment ◽  
Quadrupole Coupling Constant ◽  
Microwave Spectrum ◽  
Coupling Constant ◽  
Quadrupole Coupling ◽  
Spectrum Structure

NMR pulse response and measurement of the quadrupole coupling constant ofI=3/2 nuclei

1986 ◽  
Vol 85 (12) ◽  
pp. 6923-6927 ◽  
Author(s):  
Lakshman Pandey ◽  
S. Towta ◽  
D. G. Hughes
Keyword(s):  
Quadrupole Coupling Constant ◽  
Pulse Response ◽  
Coupling Constant ◽  
Quadrupole Coupling

On the importance of environmental effects on the 14N quadrupole coupling constant in nitrobenzene

1978 ◽  
Vol 55 (1) ◽  
pp. 29-32 ◽  
Author(s):  
J.A.B. Lohman ◽  
C.A. De Lange ◽  
C. Maclean
Keyword(s):  
Environmental Effects ◽  
Quadrupole Coupling Constant ◽  
Coupling Constant ◽  
Quadrupole Coupling

Improved Rotational Constants and Dipole Moment and a Nuclear Quadrupole Coupling Analysis of 2-Cyanothiophene and Dipole Moment of 2-Cyanofurane

1977 ◽  
Vol 32 (2) ◽  
pp. 152-155 ◽  
Author(s):  
J. Wiese ◽  
L. Engelbrecht ◽  
H. Dreizler
Keyword(s):  
Dipole Moment ◽  
Stark Effect ◽  
Dipole Moments ◽  
Quadrupole Coupling Constant ◽  
Rotational Constant ◽  
Coupling Constant ◽  
Frequency Range ◽  
Effect Analysis ◽  
Quadrupole Coupling ◽  
Nuclear Quadrupole

Results of a microwave investigation of the molecules 2-Cyanothiophene and 2-Cyanofurane are reported. The microwave spectrum of 2-Cyanothiophene was examined in the frequency range of 13 -40 GHz mainly to get a more accurate rotational constant A from the assignment of μb-btransitions. From the resolved hyperfine structure due to nuclear quadrupole coupling of the 14N-nucleus the quadrupole coupling constant X+=Xbb + Xcc was determined for 2-Cyanothiophene. No information for X- was available from the measured transitions.From Stark effect studies the dipole moments were determined for both molecules. The nuclear quadrupole coupling as a perturbation of the second order Stark effect was included in the Stark effect analysis

Nuclear quadrupole coupling constant of 21Ne in the neon dimer and its influence on the T1 NMR relaxation time in fluid neon

2000 ◽  
Vol 253 (2-3) ◽  
pp. 183-191 ◽  
Author(s):  
Asger Halkier ◽  
Barbara Kirchner ◽  
Hanspeter Huber ◽  
Michał Jaszuński
Keyword(s):  
Relaxation Time ◽  
Nmr Relaxation ◽  
Quadrupole Coupling Constant ◽  
Coupling Constant ◽  
Nuclear Quadrupole Coupling Constant ◽  
Quadrupole Coupling ◽  
Nmr Relaxation Time ◽  
Nuclear Quadrupole
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