Quantum-chemical simulation of dicyanamide and tricyanomethanide ion solvation

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.

Document Type

Article

DOI

https://doi.org/10.1007/BF00580304

Publication Date

1-1-1989

Journal Title

Theoretical and Experimental Chemistry

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