Quantum-chemical simulation of dicyanamide and tricyanomethanide ion solvation
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.
KeywordsAlcohol Methylene Chloride Chloroform Methylene Chloride
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