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Quantum-chemical simulation of dicyanamide and tricyanomethanide ion solvation

Theoretical and Experimental Chemistry volume 25, pages 83–86 (1989)Cite this article

Abstract

SCF MO LCAO has been applied in the MNDO-WS approximation to calculate the spatial and electronic structures for solvates formed by dicyanamide and tricyanomethanide ions with alcohols, water, chloroform, and methylene chloride. The monosolvates formed by those anions are molecular complexes having medium-strength H bonds.

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Authors and Affiliations

  1. Kiev University, USSR

    S. V. Garbuz, V. V. Skopenko, V. D. Khavryuchenko & N. N. Gerasimchuk

Authors
  1. S. V. Garbuz
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  2. V. V. Skopenko
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  3. V. D. Khavryuchenko
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  4. N. N. Gerasimchuk
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Translated from Teoreticheskaya i Ékperimental'naya Khimiya, Vol. 25, No. 1, pp. 92–96, January–February, 1989.

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Garbuz, S.V., Skopenko, V.V., Khavryuchenko, V.D. et al. Quantum-chemical simulation of dicyanamide and tricyanomethanide ion solvation. Theor Exp Chem 25, 83–86 (1989). https://doi.org/10.1007/BF00580304

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  • DOI: https://doi.org/10.1007/BF00580304

Keywords

  • Alcohol
  • Methylene
  • Chloride
  • Chloroform
  • Methylene Chloride