Magnetic shielding and shielding anisotropies by semiempirical molecular orbital theory. I. Inclusion of two-center integrals of the type 〈φB‖
- 1 October 1977
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 67 (7) , 3322-3329
- https://doi.org/10.1063/1.435252
Abstract
Magnetic shielding components are obtained for a number of molecules by means of semiempirical molecular orbital theory in the INDO approximation with inclusion of two‐center integrals of the type 〈φμB‖OA‖φνB〉. Exceedingly good results are obtained for calculated values of the diamagnetic shielding as these . 98195Keywords
This publication has 48 references indexed in Scilit:
- Carbon-13 spin relaxation and methyl rotation barriers in the methylethylenesThe Journal of Physical Chemistry, 1975
- Theoretical Calculation of 13C Chemical Shielding Anisotropy in Some Organic Compounds. II.Bulletin of the Chemical Society of Japan, 1975
- INDO Calculation of 13C Chemical Shifts by the Finite Perturbation MethodBulletin of the Chemical Society of Japan, 1974
- Electronegative atoms in the INDO [intermediate neglect of differential overlap] perturbation theory of carbon-13 chemical shiftsJournal of the American Chemical Society, 1973
- Calculation of carbon-13 chemical shifts in simple hydrocarbonsJournal of Magnetic Resonance (1969), 1973
- Calculation of the Chemical Shifts by the Semi-empirical SCF MO Method for All Valence-elctron SystemsBulletin of the Chemical Society of Japan, 1970
- Carbon-13 magnetic resonance. VIII. Theory of carbon-13 chemical shifts applied to saturated hydrocarbonsJournal of the American Chemical Society, 1967
- Carbon-13 Magnetic Resonance. VI.1a Theory of Carbon-13 Magnetic Resonance Shifts in Aromatic Molecules1bJournal of the American Chemical Society, 1966
- Calculation of Chemical Shifts. I. General Formulation and the Z DependenceThe Journal of Chemical Physics, 1964
- The electronic structure of conjugated systems II. Unsaturated hydrocarbons and their hetero-derivativesProceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 1947