Effects of C(O)−N Bond Rotation on the13C,15N, and17O NMR Chemical Shifts, and Infrared Carbonyl Absorption in a Series of Twisted Amides

1996 ◽  
Vol 61 (3) ◽  
pp. 941-946 ◽  
Author(s):  
Shinji Yamada
Keyword(s):  
Chemical Shifts ◽  
Nmr Chemical Shifts ◽  
Bond Rotation ◽  
Carbonyl Absorption

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.

Computational Protocols for the 19F NMR Chemical Shifts. Part 1: Methodological Aspects

2020 ◽  
Vol 238 ◽  
pp. 109625
Author(s):  
Sergei V. Fedorov ◽  
Leonid B. Krivdin
Keyword(s):  
Chemical Shifts ◽  
19F Nmr ◽  
Nmr Chemical Shifts ◽  
Methodological Aspects

Carbon-13 NMR chemical shifts and relaxation times as a probe of structural and dynamic properties in alkali and alkaline earth metal cryptate complexes

1984 ◽  
Vol 49 (4) ◽  
pp. 688-690 ◽  
Author(s):  
Luis Echegoyen ◽  
Angel Kaifer ◽  
H. Dupont Durst ◽  
George W. Gokel
Keyword(s):  
Alkaline Earth ◽  
Dynamic Properties ◽  
Chemical Shifts ◽  
Relaxation Times ◽  
Earth Metal ◽  
Alkaline Earth Metal ◽  
Nmr Chemical Shifts

Theoretical evidence for the major isomers of fullerene C84 based on 13C NMR chemical shifts

2000 ◽  
Vol 24 (10) ◽  
pp. 741-743 ◽  
Author(s):  
Guangyu Sun ◽  
Miklos Kertesz
Keyword(s):  
13C Nmr ◽  
Chemical Shifts ◽  
Nmr Chemical Shifts ◽  
13C Nmr Chemical Shifts ◽  
Theoretical Evidence

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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