Ab initio studies on tetramethylurea and tetramethylthiourea

Katalin Tóth, Philippe Bopp, Mikael Peräkylä, Tapani A. Pakkanen, G. Jancsó

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Abstract

Ab initio molecular orbital theory at the HF and MP2 levels was applied to study the structures of tetramethylurea and tetramethylthiourea and to carry out a conformational analysis of these molecules. The calculated structural parameters are in good agreement with the experimental observations and correctly describe the deviations of the molecular geometries from the planar structures. Conformational analysis shows that the rotational motions about the Csp2 -N bond are less hindered than the analogous motions in dimethylformamide and dimethylthioformamide. The methyl groups can rotate quite freely around the C-N bond in both the molecules studied here.

Original languageEnglish
Pages (from-to)93-100
Number of pages8
JournalJournal of Molecular Structure: THEOCHEM
Volume312
Issue number1
DOIs
Publication statusPublished - Jan 1 1994

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ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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