Issue 12, 1985

Ultraviolet photoelectron and ab initio study of the conformation of some p-Substituted α-Phenylthioacetonitriles

Abstract

The analysis of the He1 photoelectron spectra of some p-substituted α-phenylthioacetonitriles (X-C6H4SCH2CN; X = NO2, Cl, H, CH3, OCH3,NH2) shows evidence, in agreement with ab initio calculations, regarding the preferred conformation around the CC(ring)–S–C dihedral angle, ψ. By preference, ψ assumes large values; that is, the S–CH2CN bond is significantly out of the ring plane. When the electron-releasing capability of X decreases, conformers with smaller ψ values have new features in the spectra. The dependence of the conformer distribution on steric and electronic factors is discussed.

Article information

Article type
Paper

J. Chem. Soc., Perkin Trans. 2, 1985, 2037-2040

Ultraviolet photoelectron and ab initio study of the conformation of some p-Substituted α-Phenylthioacetonitriles

G. Distefano, G. Granozzi and P. R. Olivato, J. Chem. Soc., Perkin Trans. 2, 1985, 2037 DOI: 10.1039/P29850002037

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