On the geometry of the saccharinato ligand/ion in the metal saccharinates: Crystallographic survey and theoretical study

Pance Naumov, Gligor Jovanovski

Research output: Contribution to journalArticle

Abstract

The structural data for the five-membered ring of unsubstituted saccharinato ligands/ions in saccharinates are retrieved from the Cambridge Structural Database and analyzed. The average geometries of saccharin and the corresponding deprotonated species in the solid state are obtained and the extreme cases of highly distorted structures are pointed out. The influence of the nature of the metal ion as well as of the type of the metal-to-saccharinato bonding on the saccharinato geometry is examined. On going from saccharin or covalent saccharinates to ionic ones the bonds adjacent to the nitranionic center are shortened, while the carbonyl and sulfonyl groups are simultaneously stretched. The value of the internal angle at the nitrogen atom is lowered and that at the sulfur atom is increased, causing bending of the angle between the sulfonyl oxygen atoms. The average geometries are reproduced well by several (semiempirical and ab initio) theoretical models.

Original languageEnglish (US)
Pages (from-to)19-33
Number of pages15
JournalStructural Chemistry
Volume11
Issue number1
DOIs
StatePublished - Oct 5 2000

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Saccharin
Metals
Ions
Ligands
Atoms
ligands
Geometry
geometry
metals
ions
Sulfur
nitrogen atoms
Metal ions
oxygen atoms
metal ions
Nitrogen
sulfur
Oxygen
solid state
rings

Keywords

  • Crystallographic survey
  • Geometry
  • Saccharinato ligand/ion, Metal saccharinates
  • Theoretical study

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

Cite this

On the geometry of the saccharinato ligand/ion in the metal saccharinates : Crystallographic survey and theoretical study. / Naumov, Pance; Jovanovski, Gligor.

In: Structural Chemistry, Vol. 11, No. 1, 05.10.2000, p. 19-33.

Research output: Contribution to journalArticle

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