Helium and Lithium NMR Chemical Shifts of Endohedral Fullerene Compounds: An ab Initio Study

1994 ◽  
Vol 116 (13) ◽  
pp. 6005-6006 ◽  
Author(s):  
Michael Buehl ◽  
Walter Thiel ◽  
Haijun Jiao ◽  
Paul v. R. Schleyer ◽  
Martin Saunders ◽  
...  
Keyword(s):  
Ab Initio ◽  
Chemical Shifts ◽  
Ab Initio Study ◽  
Endohedral Fullerene ◽  
Nmr Chemical Shifts ◽  
Lithium Nmr

29Si NMR Chemical Shifts of Silicate Species:  Ab Initio Study of Environment and Structure Effects

1996 ◽  
Vol 118 (51) ◽  
pp. 13015-13020 ◽  
Author(s):  
Viktor Moravetski ◽  
Jörg-R. Hill ◽  
Uwe Eichler ◽  
Anthony K. Cheetham ◽  
Joachim Sauer
Keyword(s):  
Ab Initio ◽  
Chemical Shifts ◽  
29Si Nmr ◽  
Ab Initio Study ◽  
Nmr Chemical Shifts

Conformational Effects on 13C-NMR Chemical Shifts of an Amorphous Polymer: An ab Initio Study by the IGLO Method

1994 ◽  
Vol 27 (6) ◽  
pp. 1500-1504 ◽  
Author(s):  
R. Born ◽  
H. W. Spiess ◽  
W. Kutzelnigg ◽  
U. Fleischer ◽  
M. Schindler
Keyword(s):  
Ab Initio ◽  
13C Nmr ◽  
Chemical Shifts ◽  
Amorphous Polymer ◽  
Ab Initio Study ◽  
Nmr Chemical Shifts ◽  
13C Nmr Chemical Shifts ◽  
Conformational Effects

Preparation, 1H and 13C NMR, and ab initio/IGLO study of mono-O-protonated deltic acid and theoretical investigation of di-, tri-, and tetra-O-protonated deltic acids

1999 ◽  
Vol 77 (5-6) ◽  
pp. 525-529 ◽  
Author(s):  
GK Surya Prakash ◽  
Golam Rasul ◽  
George A Olah ◽  
Ronghua Liu ◽  
Thomas T Tidwell
Keyword(s):  
Nmr Spectroscopy ◽  
Ab Initio ◽  
Theoretical Investigation ◽  
13C Nmr ◽  
Chemical Shifts ◽  
1H And 13C Nmr ◽  
Nmr Chemical Shifts ◽  
Molar Solution ◽  
Protonated Species ◽  
C Nmr

The hitherto elusive mono-O-protonated deltic acid C3O3H3+ was prepared by protolysis of di-tert-butoxy deltate in FSO3H-SO2ClF and in FSO3H:SbF5 (Magic Acid; 1:1 molar solution) in SO2ClF as solvent at -78°C and was characterized by 1H and 13C NMR spectroscopy. The structure and NMR chemical shifts were also calculated by the ab initio/IGLO method. No NMR evidence was found for persistent di-O-protonated deltic acid under these conditions, although a limited equilibrium with the mono-O-protonated species can be involved. Di-, tri-, and tetra-O-protonated deltic acids were also studied by ab initio/IGLO method.Key words: protonated deltic acid, aromaticity, superacids, NMR spectroscopy, ab initio and IGLO calculations.

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