Scalar Relativistic Effects on 17O NMR Chemical Shifts in Transition-Metal Oxo Complexes. An ab Initio ECP/DFT Study. [Erratum to document cited in CA122:254385]

1995 ◽  
Vol 117 (32) ◽  
pp. 8492-8492 ◽  
Author(s):  
Martin Kaupp ◽  
Vladimir G. Malkin ◽  
Olga L. Malkina ◽  
Dennis R. Salahub
Keyword(s):  
Transition Metal ◽  
Ab Initio ◽  
Chemical Shifts ◽  
Relativistic Effects ◽  
Dft Study ◽  
17O Nmr ◽  
Nmr Chemical Shifts ◽  
Oxo Complexes

Ab Initio and DFT Study of the29Si NMR Chemical Shifts in RSi⋮SiR

2005 ◽  
Vol 24 (26) ◽  
pp. 6319-6330 ◽  
Author(s):  
Miriam Karni ◽  
Yitzhak Apeloig ◽  
Nozomi Takagi ◽  
Shigeru Nagase
Keyword(s):  
Ab Initio ◽  
Chemical Shifts ◽  
Dft Study ◽  
Nmr Chemical Shifts ◽  
Ab Initio And Dft

Transition metal NMR chemical shifts and polarizability effect in organometallic complexes

2009 ◽  
Vol 47 (9) ◽  
pp. 782-790 ◽  
Author(s):  
Alexey N. Egorochkin ◽  
Olga V. Kuznetsova ◽  
Nadiya M. Khamaletdinova ◽  
Yury A. Kurskii ◽  
Lada G. Domratcheva-Lvova ◽  
...  
Keyword(s):  
Transition Metal ◽  
Chemical Shifts ◽  
Organometallic Complexes ◽  
Nmr Chemical Shifts ◽  
Polarizability Effect

On the long-range relativistic effects in the 15 N NMR chemical shifts of halogenated azines

2017 ◽  
Vol 55 (11) ◽  
pp. 990-995 ◽  
Author(s):  
Dmitry O. Samultsev ◽  
Yury Yu. Rusakov ◽  
Leonid B. Krivdin
Keyword(s):  
Long Range ◽  
Chemical Shifts ◽  
Relativistic Effects ◽  
Nmr Chemical Shifts

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.

17O NMR chemical shifts in polyoxometallate anions

1981 ◽  
Vol 22 (1) ◽  
pp. 129-131 ◽  
Author(s):  
R. I. Maksimovskaya ◽  
M. A. Fedotov
Keyword(s):  
Chemical Shifts ◽  
17O Nmr ◽  
Nmr Chemical Shifts
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