Derivation of the pseudocontact shift equations in different forms

2017 ◽  
pp. 467-469
Keyword(s):  
Pseudocontact Shift

Mo-theoretische Versuche zur Vorhersage der unterschiedlichen chemischen Verschiebungen von E- und Z-Oximen / MO Theoretical Attempt for the Calculation of the Different 13C Shifts of E- and Z-oximes

1974 ◽  
Vol 29 (11) ◽  
pp. 1685-1687
Author(s):  
H. Sterk ◽  
H. Steininger
Keyword(s):  
Pseudocontact Shift ◽  
Charge Densities

An attempt is made calculate the 13C-shifts of E- and Z-Oximes from their σDia- and σpara- shift term. The charge densities used in the shift terms are calculated by the CNDO/II-method. The theoretical assignment is verified by measuring the pseudocontact-shift of the E- and Z-Oxime with Pr (fod)3-d27.

Mechanism of C-C Bond Formation during Fischer Indolization and Pseudocontact Shift of Ethyl Indole-2-Carboxylate Derivatives

Heterocycles ◽  
1974 ◽  
Vol 2 (2) ◽  
pp. 229 ◽  
Author(s):  
Isii Hisashi ◽  
Hisashi Ishii ◽  
Yasuoki Murakami ◽  
Haruki Takeda ◽  
Nisaburo Ikeda
Keyword(s):  
Bond Formation ◽  
Pseudocontact Shift ◽  
Fischer Indolization

scholarly journals A partial differential equation for pseudocontact shift

2014 ◽  
Vol 16 (37) ◽  
pp. 20184-20189 ◽  
Author(s):  
G. T. P. Charnock ◽  
Ilya Kuprov
Keyword(s):  
Differential Equation ◽  
Partial Differential Equation ◽  
Probability Density ◽  
Unpaired Electron ◽  
Tensor Field ◽  
Source Term ◽  
Elliptic Partial Differential Equation ◽  
Three Dimensions ◽  
Pseudocontact Shift ◽  
Partial Differential

It is demonstrated that pseudocontact shift (PCS), viewed as a scalar or a tensor field in three dimensions, obeys an elliptic partial differential equation with a source term that depends on the Hessian of the unpaired electron probability density.

PSEUDOCONTACT SHIFT IN Eu(III) COMPLEXES, II. A SIMPLE THEORY FOR COMPLEXES OF C3h, D3hOR C3vPOINT SYMMETRY

1972 ◽  
Vol 1 (4) ◽  
pp. 281-286
Author(s):  
Ushio Sakaguchi ◽  
Akira Yamasaki ◽  
Shizuo Fujiwara
Keyword(s):  
Simple Theory ◽  
Pseudocontact Shift
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