Zur Berechnung des π-Beitrages zu den H,H-Kopplungskonstanten von Vinylverbindungen
- 1 December 1975
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 30 (6) , 1729-1734
- https://doi.org/10.1080/00268977500103251
Abstract
Die π-Elektronen-Beiträge zu den H,H-Kopplungskonstanten von Vinylverbindungen wurden mittels der Finiten Störungstheorie in INDO- und INDO/σ-Näherung berechnet. Die Einzentrum-Core-Matrixelemente der INDO/σ-Methode werden angegeben. Die berechneten π-Beiträge zu Kopplungskonstanten über zwei bis über fünf Bindungen stimmen gut mit den Ergebnissen von π-Elektronen-MO-Theorien überein. Values of π-electron contributions to H,H spin-spin coupling constants are calculated for vinyl compounds using finite perturbation theory in INDO and INDO/σ approximation. The one-centre core matrix elements of the INDO/σ method are given. Calculated π-contributions to coupling constants over two to five bonds agree well with results of π-electron MO theories.Keywords
This publication has 23 references indexed in Scilit:
- An Investigation into σ and π Contributions to Long Range 1H–1H Coupling Constants in Conjugated Dienes and Diynes Using CNDO and INDO Molecular Orbital CalculationsCanadian Journal of Chemistry, 1973
- An INDO investigation of the stereochemistry and N.M.R. parameters of the pyridinaldehydesMolecular Physics, 1973
- Experimental and Theoretical Estimates of Sigma and Pi Electron Contributions to Long-range Spin–Spin Coupling Constants in Coumarin and its Methyl DerivativesCanadian Journal of Chemistry, 1973
- INDO Molecular Orbital Calculations of Nuclear Spin–Spin Coupling Constants Over Three Bonds Between 13C and 1H in Some Simple MoleculesCanadian Journal of Chemistry, 1973
- Long-range Spin–Spin Coupling Constants from Amino Protons and 15N to Ring Protons in Aniline-15N and Some Derivatives. INDO Molecular Orbital CalculationsCanadian Journal of Chemistry, 1972
- An Investigation of Long-range Proton–Proton Coupling Constants in Phenylacetylene DerivativesCanadian Journal of Chemistry, 1972
- INDO Molecular Orbital Calculations on the Conformational Dependence of Long-range Spin–Spin Coupling of Methyl Protons in Toluene, p-Fluorotoluene, and the XylenesCanadian Journal of Chemistry, 1972
- Proton Magnetic Resonance Spectrum of 1-Penten-3-yne. INDO and CNDO/2 Molecular Orbital Calculations on Long-Range Spin–Spin Coupling Constants in EnynesCanadian Journal of Chemistry, 1972
- Nuclear Magnetic Resonance Spectra, Conformations, Spin Coupling Mechanisms, and INDO Molecular Orbital Calculations for the Monofluorobenzaldehydes and some DerivativesCanadian Journal of Chemistry, 1971
- Experimental and theoretical studies of long-range proton-proton coupling constants in ring-substituted styrenesJournal of the American Chemical Society, 1971