The molecular geometries of some cyclic nitramines in the gas phase

Igor F. Shishkov, Lev V. Vilkov, Mária Kolonits, Béla Rozsondai

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The structural parameters of 1,3,5-trinitro-1,3,5-triazacyclohexane (RDX), (CH2NNO2)3, 1,3-dinitro-1,3-diazacyclopentane (DDCP), CH2(CH2NNO2)2, and N-nitropyrrolidine (NP), (CH2)4NNO2, have been determined by electron diffraction. The six-membered ring of RDX has a chair form with axial positions of the nitro groups and close to planar bond geometry of the amine nitrogen atoms. The overall C3 symmetry of the molecule is in agreement with the experimental data. The conformation of the five-membered ring in DDCP is a half-chair of C2 symmetry, while that in NP is an envelope of CS symmetry. The nitro groups are in equatorial positions in both molecules. The conformations of pyrrolidine and imidazolidine cycles show interesting features. The pyramidal geometry of the amine nitrogen atom bonds flattens in going from pyrrolidine and N-chloropyrrolidine to NP and DDCP and then to RDX and to dimethylnitramine (DMNA), (CH3)2NNO2.

Original languageEnglish
Pages (from-to)57-64
Number of pages8
JournalStructural Chemistry
Issue number1
Publication statusPublished - Jan 1 1991

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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