Theoretica chimica acta

, Volume 54, Issue 1, pp 73–82 | Cite as

Quantum mechanical studies of environmental effects on biomolecules

IX. Structure and hydration of thiourea
  • Yoshimasa Orita
  • Akio Ando
  • Hiroshi Abe
  • Shin-ichi Yamabe
  • Hélène Berthod
  • Alberte Pullman
Original Investigations


SCFab initio computations have been performed on the structure, molecular potential and hydration scheme of thiourea in view of a comparison with urea and more generally as a model of the conjugated S=CNH-group as compared to O=CNH-. In contrast to the carbonyl oxygen, both σ and π acceptor, the sulfur atom of the thiocarbonyl is a σ donor but a π acceptor and this results in an enhancement of the double-bond character of thiourea. The CN bond is less attractive for a proton than urea. The hydration scheme indicates a maximum number of four water molecules directly bound to thiourea.

Key words

Thiourea Conjugated thiocarbonyl Thioanalogs Hydration of thiocarbonyls 


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Copyright information

© Springer-Verlag 1979

Authors and Affiliations

  • Yoshimasa Orita
    • 1
  • Akio Ando
    • 1
  • Hiroshi Abe
    • 1
  • Shin-ichi Yamabe
    • 2
  • Hélène Berthod
    • 3
  • Alberte Pullman
    • 3
  1. 1.Department of MedicineOsaka University Medical SchoolOsakaJapan
  2. 2.Department of ChemistryNara University of EducationNaraJapan
  3. 3.Institut de Biologie Physico-ChimiqueLaboratoire de Biochimie Théorique, associé au C.N.R.S.ParisFrance

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