The geometry of some amides obtained from ab initio calculations

Géza Fogarasi, Péter Pulay, Ferenc Török, James E. Boggs

Research output: Contribution to journalArticle

76 Citations (Scopus)

Abstract

Fully optimized geometries, obtained by a new ab initio gradient program, are reported for formamide, N-methylformamide, acetamide, and N-methylacetamide. Within the limits of comparing re with rs or rg structures, agreement with experiment is excellent. After a correction for systematic errors, true equilibrium structures are suggested for the four amides. The structural effects of N-methylation and C-methylation are discussed. It is believed that the re parameters obtained are as accurate as can be obtained by experiment and that the structural variations may be more reliable than the experimental values.

Original languageEnglish
Pages (from-to)259-270
Number of pages12
JournalJournal of Molecular Structure
Volume57
Issue numberC
DOIs
Publication statusPublished - 1979

ASJC Scopus subject areas

  • Analytical Chemistry
  • Spectroscopy
  • Organic Chemistry
  • Inorganic Chemistry

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