Investigations of Substituent Effects by Nuclear Magnetic Resonance Spectroscopy and All-valence Electron Molecular Orbital Calculations. I, 4-Substituted Styrenes

GK Hamer, IR Peat…

Index: Hamer,G.K. et al. Canadian Journal of Chemistry, 1973 , vol. 51, p. 915 - 926

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Citation Number: 190

Abstract

1H and 13C chemical shifts have been determined for over 20 4-substituted styrenes under conditions corresponding to infinite dilution in a non-polar medium. Correlations of the internal chemical shift difference for the β vinyl protons, Δδ (BC) with electric field components estimated by a classical electrostatic calculation, with the field parameter F, and with hydrogen charge densities estimated by CNDO/2 MO calculations provide conclusive ...