A photoelectron spectroscopic study of thioformamide.

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概要

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• The He I photoelectron spectrum of thioformamide (HCSNH<SUB>2</SUB>) has been measured. On the basis of spectral features, CNDO/2 calculations, and sum rule considerations, the following assignments have been concluded. 1) Six ionization bands appearing below 17 eV correspond to six-p-type MOs and two bands in the region 17–20 eV correspond to s-type MOs. 2) The first ionization band is attributed to the highest occupied (in-plane) MO constructed mainly from the sulfur lone pair which is mixed to some extent with the σ<SUB>CN</SUB> orbital. 3) The second and fourth bands are due to the out-of-plane MOs, mainly corresponding to the nitrogen lone pair and the π<SUB>cs</SUB> orbital, respectively. 4) The remaining p-type bands may be interpreted in terms of σ<SUB>CS</SUB>, σ<SUB>CN</SUB>, and π<SUB>NH<SUB>2</SUB></SUB> (pseudo pi) orbitals.

• 公益社団法人 日本化学会の論文

著者

• Katsumata Shunji

  Physical Chemistry Laboratory Institute Of Applied Electricity Hokkaido University

• Kimura Katsumi

  Physical Chemistry Laboratory Institute Of Applied Electricity Hokkaido University

• Tsuboi Masamichi

  Faculty of Parmaceutical Sciences, The University of Tokyo

• Hirakawa Akiko

  Faculty of Pharmaceutical Sciences, The University of Tokyo

• Ishiguro Takahiko

  Faculty of Pharmaceutical Sciences, The University of Tokyo

• Hirakawa Akiko

  Faculty of Pharmaceutical Sciences, University of Tokyo

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