29Si-chemische Verschiebungen von Trimethylsilylestern anorganischer und organischer Säuren / 29Si Chemical Shifts of Trimethylsilylesters of Inorganic and Organic Acids

1972 ◽  
Vol 27 (12) ◽  
pp. 1448-1451 ◽  
Author(s):  
H. C. Marsmann ◽  
H.-G. Horn
Keyword(s):  
Organic Acids ◽  
Chemical Shifts ◽  
Acid Strength ◽  
Nmr Chemical Shifts ◽  
Inorganic Acids ◽  
Inorganic And Organic

29Si-NMR chemical shifts of several trimethylsilylesters of organic and inorganic acids have been measured and are discussed in detail. It is attempted to find a connection between the 29Sichemical shift of the ester and the acid strength of the starting acids of the esters. Preparation of some new silylesters is described

Relativistic and Dynamic effects are needed to correctly model the 1H NMR Chemical Shifts of an Iridium Polyhydride Cluster

2020 ◽  
Author(s):  
Abril C. Castro ◽  
David Balcells ◽  
Michal Repisky ◽  
Trygve Helgaker ◽  
Michele Cascella
Keyword(s):  
1H Nmr ◽  
Chemical Shifts ◽  
Dynamic Effects ◽  
Nmr Chemical Shifts

Accurate prediction of 195Pt NMR chemical shifts for a series of Pt(ii) and Pt(iv) antitumor agents by a non-relativistic DFT computational protocol

2014 ◽  
Vol 43 (14) ◽  
pp. 5409-5426 ◽  
Author(s):  
Athanassios C. Tsipis ◽  
Ioannis N. Karapetsas
Keyword(s):  
Dft Calculations ◽  
Anticancer Agents ◽  
Antitumor Agents ◽  
Chemical Shifts ◽  
Accurate Prediction ◽  
Nmr Chemical Shifts ◽  
Relativistic Dft ◽  
Square Planar ◽  
Wide Range ◽  
Computational Protocol

Exhaustive benchmark DFT calculations reveal that the non-relativistic GIAO-PBE0/SARC-ZORA(Pt)∪6-31+G(d)(E) computational protocol predicts accurate 195Pt NMR chemical shifts for a wide range of square planar Pt(ii) and octahedral Pt(iv) anticancer agents.

Hydrogen/Deuterium-Isotope Effects on NMR Chemical Shifts and Symmetry of Homoconjugated Hydrogen-Bonded Ions in Polar Solution

2000 ◽  
Vol 122 (51) ◽  
pp. 12878-12879 ◽  
Author(s):  
Parwin Schah-Mohammedi ◽  
Ilja G. Shenderovich ◽  
Carsten Detering ◽  
Hans-Heinrich Limbach ◽  
Peter M. Tolstoy ◽  
...  
Keyword(s):  
Chemical Shifts ◽  
Isotope Effects ◽  
Polar Solution ◽  
Nmr Chemical Shifts ◽  
Hydrogen Deuterium ◽  
Deuterium Isotope Effects ◽  
Hydrogen Bonded
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