A water‐mediated tautomerism mechanism in formamide and amidine. An ab initio study

Theresa Julia Zielinski, Raymond Alcide Poirier, Michael Roy Peterson, I. Csizmadia

Research output: Article

45 Citations (Scopus)

Abstract

Formamide, formamidic acid, and amidine water complexes were studied using 3‐21G fully optimized structures and 6–31G energies. Hydrogen bonding and a water‐mediated tautomerism mechanism were examined. The optimized complexes show that relaxation of the monomers has occurred. Hydrogen bond lengths and energies fall within the range of values found using other basis sets and other comparable systems.

Original languageEnglish
Pages (from-to)419-427
Number of pages9
JournalJournal of Computational Chemistry
Volume4
Issue number3
DOIs
Publication statusPublished - 1983

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Amidines
Hydrogen bonds
Hydrogen Bonds
Bond length
Energy
Hydrogen
Monomers
Water
Acids
Range of data
formamide

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

Cite this

A water‐mediated tautomerism mechanism in formamide and amidine. An ab initio study. / Zielinski, Theresa Julia; Poirier, Raymond Alcide; Peterson, Michael Roy; Csizmadia, I.

In: Journal of Computational Chemistry, Vol. 4, No. 3, 1983, p. 419-427.

Research output: Article

Zielinski, Theresa Julia ; Poirier, Raymond Alcide ; Peterson, Michael Roy ; Csizmadia, I. / A water‐mediated tautomerism mechanism in formamide and amidine. An ab initio study. In: Journal of Computational Chemistry. 1983 ; Vol. 4, No. 3. pp. 419-427.
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