NMR Chemical Shifts. 2. Interpretation of the Carbon Chemical Shifts in Monocyclic Aromatic Compounds and Carbenes

1999 ◽  
Vol 103 (1) ◽  
pp. 21-27 ◽  
Author(s):  
Kenneth B. Wiberg ◽  
Jack D. Hammer ◽  
Todd A. Keith ◽  
Kurt Zilm
Keyword(s):  
Aromatic Compounds ◽  
Chemical Shifts ◽  
Nmr Chemical Shifts

scholarly journals Prediction of 15N NMR chemical shifts for nitrogenated aromatic compounds

ARKIVOC ◽  
2020 ◽  
Vol 2020 (2) ◽  
pp. 113-122
Author(s):  
Marcelo T. de Oliveira ◽  
Júlia M. A. Alves ◽  
Sara F. de A. Morais ◽  
Ataualpa A. C. Braga
Keyword(s):  
Aromatic Compounds ◽  
Chemical Shifts ◽  
15N Nmr ◽  
Nmr Chemical Shifts

scholarly journals Prediction of 19F NMR Chemical Shifts for Fluorinated Aromatic Compounds

2018 ◽  
Vol 83 (6) ◽  
pp. 3220-3225 ◽  
Author(s):  
Carla Saunders ◽  
Mohammad B. Khaled ◽  
Jimmie D. Weaver ◽  
Dean J. Tantillo
Keyword(s):  
Aromatic Compounds ◽  
Chemical Shifts ◽  
19F Nmr ◽  
Nmr Chemical Shifts ◽  
Fluorinated Aromatic Compounds

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

NMR-spektroskopische Untersuchungen über zwischenmolekulare Wechselwirkungen bei Benzolderivaten und Pyrrol / NMR-Spectroscopic Investigation of the Intermolecular Reactions of Benzene Derivatives and Pyrrole

1969 ◽  
Vol 24 (11) ◽  
pp. 1365-1370 ◽  
Author(s):  
H.-H. Perkampus ◽  
U. Krüger ◽  
W. Krüger
Keyword(s):  
Dipole Moment ◽  
Temperature Dependence ◽  
Aromatic Compounds ◽  
Spectroscopic Investigation ◽  
Chemical Shifts ◽  
Benzene Derivatives ◽  
Intermolecular Reactions ◽  
Proton Chemical Shifts

The proton chemical shifts of aromatic compounds are strongly concentration dependent. Moreever, for molecules with a dipole moment a temperature dependence of the proton chemical shifts is observed. For hemellitone, p-methylanisole, o-chlortoluene, p-chlortoluene, pyrrole and N-methyl-pyrrole the enthalpies of a dipole-dipole association between -0,7 and -1,8 Kcal could be estimated by NMR measurements combined with the temperature dependence in the whole range of the molefraction (0 → 1).

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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