Properties of C and Oprotonated formaldonitrone

Juris R. Strautmanis, Michael R. Peterson, Imre G. Csizmadia

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

C and Oprotonated formaldonitrone was studied at the 6-31G*//6-31G* level of Hartree-Fock theory. The Oprotonated formaldonitrone was found to exist in an unexpected skewed conformation which was found to be 23.9 kcal mol-1 more stable than Cprotonated formaldonitrone. A high barrier of 96.9 kcal mol-1 was found to exist for the antarafacial 1,3-hydrogen migration between the C and Oprotonated formaldonitrones.

Original languageEnglish
Pages (from-to)75-84
Number of pages10
JournalJournal of Molecular Structure: THEOCHEM
Volume170
Issue numberC
DOIs
Publication statusPublished - Sep 1988

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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