scholarly journals INDO Calculation of13C Chemical Shifts by the Finite Perturbation Method

1974 ◽  
Vol 47 (3) ◽  
pp. 751-752 ◽  
Author(s):  
Hiroyuki Fukui
Keyword(s):  
Perturbation Method ◽  
Chemical Shifts ◽  
Finite Perturbation ◽  
Indo Calculation

Calcul des déplacements chimiques par la méthode des perturbations finies au niveau INDO avec GIAO et approximation de London. I. 13C et 1H

1982 ◽  
Vol 60 (8) ◽  
pp. 957-969 ◽  
Author(s):  
E. Vauthier ◽  
S. Odiot ◽  
F. Tonnard
Keyword(s):  
Perturbation Method ◽  
Chemical Shifts ◽  
Average Precision ◽  
Electron Densities ◽  
Screening Constant ◽  
First Order ◽  
Finite Perturbation

A formalism for the calculation of σ in the finite perturbation method is developed by keeping hermitian the first order perturbed matrix in B. The σ formalism is separated into mono, di, and triatomic terms, and the importance of the electron densities of neighboring and remote bonds is shown. 13C chemical shifts depend only slightly on the remote bonds in contrast to those for 1H. A calculation of the screening constant for a series of 16 sp and sp2 carbons gives an average precision of 5 ppm for the 13C nuclei. [Journal Translation]

Calculation of proton N.M.R. chemical shifts by means of a finite perturbation method

1977 ◽  
Vol 33 (2) ◽  
pp. 463-482 ◽  
Author(s):  
Masahiro Kondo ◽  
Isao Ando ◽  
Riichirö Chüjö ◽  
Atsuo Nishioka
Keyword(s):  
Perturbation Method ◽  
Chemical Shifts ◽  
Finite Perturbation

Finite Perturbation Studies of Magnetic Susceptibility and Shielding with GIAO

1977 ◽  
Vol 32 (5) ◽  
pp. 411-414 ◽  
Author(s):  
Matjaž Žaucer ◽  
Danilo Pumpernik ◽  
Milan Hladnik ◽  
Andrej Ažman
Keyword(s):  
Magnetic Susceptibility ◽  
Perturbation Method ◽  
Ab Initio ◽  
Basis Set ◽  
Magnetic Shielding ◽  
Gauge Invariant ◽  
Susceptibility Tensor ◽  
Atomic Orbitals ◽  
Magnetic Susceptibility Tensor ◽  
Finite Perturbation

Abstract The magnetic susceptibility tensor and proton and fluorine magnetic shielding tensors are cal­ culated for F2 and (FHF)- using an ab initio finite perturbation method with gauge-invariant atomic orbitals (GIAO). The discussion of the basis set deficiency shows that the calculated values for the susceptibilities are reliable. Simple additivity (Pascal rule) for the susceptibility is con­ firmed.

Nuclear magnetic shielding calculations in the finite perturbation method involving GIAO's at the INDO level and London's approximation. II. Carbon-13 and nitrogen-15

1983 ◽  
Vol 61 (7) ◽  
pp. 1417-1421 ◽  
Author(s):  
E. C. Vauthier ◽  
S. Fliszár ◽  
F. Tonnard ◽  
S. Odiot
Keyword(s):  
Perturbation Method ◽  
Magnetic Shielding ◽  
Relative Importance ◽  
Finite Perturbation ◽  
Paramagnetic Contribution ◽  
Shielding Constants ◽  
Nuclear Magnetic

Magnetic shielding constants, calculated for C-13 and N-15 nuclei in the finite perturbation method using INDO and London's approximations, are analyzed in terms of mono-, di-, and tricentric contributions, thus permitting an assessment of the relative importance of local vs. nonlocal contributions. For both C-13 and N-15, it appears that the changes in total shielding are almost entirely dictated by those of the local paramagnetic contribution, i.e., [Formula: see text].

Basis set dependence of magnetic shielding constant calculated by the Hartree-Fock/finite perturbation method

1996 ◽  
Vol 203 (2) ◽  
pp. 159-175 ◽  
Author(s):  
Takuji Higashioji ◽  
Masahiko Hada ◽  
Manabu Sugimoto ◽  
Hiroshi Nakatsuji
Keyword(s):  
Perturbation Method ◽  
Basis Set ◽  
Magnetic Shielding ◽  
Hartree Fock ◽  
Finite Perturbation
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