Substituent Influences on the Stability of the Ring and Chain Tautomers in 1,3-O,N-Heterocyclic Systems:  Characterization by13C NMR Chemical Shifts, PM3 Charge Densities, and Isodesmic Reactions

2001 ◽  
Vol 66 (12) ◽  
pp. 4132-4140 ◽  
Author(s):  
Kari Neuvonen ◽  
Ferenc Fülöp ◽  
Helmi Neuvonen ◽  
Andreas Koch ◽  
Erich Kleinpeter ◽  
...  
Keyword(s):  
Chemical Shifts ◽  
Isodesmic Reactions ◽  
Nmr Chemical Shifts ◽  
Charge Densities ◽  
The Stability

scholarly journals CARBON-13 NMR OF SOME S-METHYLTHIOLESTERS

1993 ◽  
Vol 1 (1) ◽  
pp. 5-9
Author(s):  
Paulo Irajara Borba Carneiro ◽  
Roberto Rittner ◽  
Rogerio Custodio
Keyword(s):  
Carboxylic Acid ◽  
Chemical Shifts ◽  
Semiempirical Method ◽  
Lower Field ◽  
Nmr Chemical Shifts ◽  
Charge Densities

H-1 and C-13 NMR chemical shifts for some alkyl-S-methyl-thiolesters (RCOSMe) are reported. The alfa-methylene and carbonyl carbons show lower field shifts when compared to analogous carboxylic acid derivatives. This behavior was explained by using charge densities and separation energies calculated by the AMl MO-SCF semiempirical method.

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.

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