Conformational study of protonated, neutral, and deprotonated formamide

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

Research output: Contribution to journalArticle

19 Citations (Scopus)

Abstract

Neutral, protonated, and deprotonated formamide isomers were studied at the 3‐21G SCF level with complete geometry optimization. Ten stable structures, ten first‐order saddle points, and three second‐order saddle points (conformational maxima) are reported. [Total energies are reported in hartrees (1 hartree = 627.51 kcal/mol = 2625.5 kJ/mol) and energy differences are reported in kJ/mol (1 kJ/mol = 0.239 kcal/mol).] Rotational barriers and proton affinities are discussed and compared to isoelectronic amidine species.

Original languageEnglish
Pages (from-to)477-485
Number of pages9
JournalJournal of Computational Chemistry
Volume3
Issue number4
DOIs
Publication statusPublished - 1982

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Amidines
Saddlepoint
Isomers
Protons
Geometry
Energy
Affine transformation
Optimization
formamide

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

Cite this

Conformational study of protonated, neutral, and deprotonated formamide. / Zielinski, Theresa Julia; Poirier, Raymond Alcide; Peterson, Michael Roy; Csizmadia, I.

In: Journal of Computational Chemistry, Vol. 3, No. 4, 1982, p. 477-485.

Research output: Contribution to journalArticle

Zielinski, Theresa Julia ; Poirier, Raymond Alcide ; Peterson, Michael Roy ; Csizmadia, I. / Conformational study of protonated, neutral, and deprotonated formamide. In: Journal of Computational Chemistry. 1982 ; Vol. 3, No. 4. pp. 477-485.
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