Crystal structure and ab initio calculations of a cyano-carbamimidic acid ethyl ester

K. Van Hecke, V.T. Ngan, Peter Nockemann, B. Thijs, M.T. Nguyen, K. Binnemans, L. Van Meervelt

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)

Abstract

The structure of one tautomer (amine form) of cyano-carbamimidic acid ethyl ester or (amino-ethoxy-methylidene)aminoformonitrile (CAS: 13947-84-7) was determined by single crystal X-ray diffraction. Ab initio quantum chemical calculations at the B3LYP, MP2 and G3 levels were performed to investigate the stability and the formation of the different tautomers and conformers. The calculations indicate that the amine form is the more stable tautomer, showing a high degree of election conjugation. The most stable amine conformer located by the calculations corresponds to the crystallized structure. On the contrary, in the less stable imine form, the conjugation is separated by a N2-C2 single bond. (C) 2007 Elsevier B.V. All rights reserved.
Original languageEnglish
Pages (from-to)97-103
Number of pages7
JournalJournal of Molecular Structure (THEOCHEM)
Volume885
Issue number1-3
DOIs
Publication statusPublished - 14 Aug 2008

ASJC Scopus subject areas

  • Structural Biology
  • Organic Chemistry
  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Materials Science (miscellaneous)
  • Atomic and Molecular Physics, and Optics

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