Electronegative atoms in the INDO [intermediate neglect of differential overlap] perturbation theory of carbon-13 chemical shifts

1973 ◽  
Vol 95 (18) ◽  
pp. 5857-5862 ◽  
Author(s):  
G. E. Maciel ◽  
J. L. Dallas ◽  
R. L. Elliott ◽  
H. C. Dorn
Keyword(s):  
Perturbation Theory ◽  
Chemical Shifts ◽  
Neglect Of Differential Overlap

Carbon-13 chemical shifts of the carbonyl group. 8. Approximate self-consistent-field perturbation theory

1976 ◽  
Vol 98 (17) ◽  
pp. 5074-5082 ◽  
Author(s):  
Gary E. Maciel ◽  
Jerry L. Dallas ◽  
Don P. Miller
Keyword(s):  
Perturbation Theory ◽  
Carbonyl Group ◽  
Chemical Shifts ◽  
Field Perturbation ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field

ChemInform Abstract: ELECTRONEGATIVE ATOMS IN THE INDO PERTURBATION THEORY OF CRBON-13 CHEMICAL SHIFTS

1973 ◽  
Vol 4 (45) ◽  
pp. no-no
Author(s):  
G. E. MACIEL ◽  
J. L. DALLAS ◽  
R. L. ELLIOTT ◽  
H. C. DORN
Keyword(s):  
Perturbation Theory ◽  
Chemical Shifts

Field-Dependence of Chemical Shifts in Colbalt(III) N.M.R. Spectroscopy. Theoretical Predictions

1979 ◽  
Vol 32 (1) ◽  
pp. 1 ◽  
Author(s):  
DM Doddrell ◽  
DT Pegg ◽  
MR Bendell
Keyword(s):  
Perturbation Theory ◽  
Field Dependence ◽  
Fourth Order ◽  
Chemical Shifts ◽  
Order Perturbation ◽  
Order Perturbation Theory ◽  
Chemical Shielding ◽  
Field Dependent ◽  
Theoretical Predictions ◽  
Shielding Tensor

Ramsey's suggestion of fourth-order perturbation theory contribution to a field-dependent chemical shielding arising from paramagnetic currents is more closely examined. The effect is shown to be opposite in sign to the field-invariant chemical shielding tensor and, for cobalt(111) chemical shifts, only becomes important for some complexes for field strengths in excess of 20T.

Approximate SCF perturbation theory of 13C chemical shifts. Compounds containing nitrogen

1976 ◽  
Vol 24 (2) ◽  
pp. 251-258 ◽  
Author(s):  
Gary E Maciel ◽  
Harry C Dorn
Keyword(s):  
Perturbation Theory ◽  
Chemical Shifts ◽  
13C Chemical Shifts ◽  
Scf Perturbation Theory

Calculations of the isotope chemical shifts for13C,14N and17O nuclei based on double perturbation theory

1975 ◽  
Vol 34 (2) ◽  
pp. 317-320 ◽  
Author(s):  
V.M. Mamayev ◽  
N.M. Sergeyev
Keyword(s):  
Perturbation Theory ◽  
Chemical Shifts

The chemical shift. I. Approximate theory and application to first row binary fluorides

1970 ◽  
Vol 48 (22) ◽  
pp. 3498-3503 ◽  
Author(s):  
F. G. Herring
Keyword(s):  
Perturbation Theory ◽  
Chemical Shift ◽  
Chemical Shifts ◽  
Average Energy ◽  
Approximate Theory ◽  
Hartree Fock ◽  
Nuclear Shielding ◽  
Energy Approximation

Starting from the approximations of the i.n.d.o.-l.c.a.o.-s.c.f. method and using approximate Hartree–Fock perturbation theory, a method has been developed whereby the nuclear shielding of a nucleus for a first row element may be estimated. The method avoids the use of the average energy approximation. The method is demonstrated by calculating the 19F chemical shifts in the first row binary fluorides relative to the fluorine molecule.

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