The molecular geometries of some cyclic nitramines in the gas phase |
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Authors: | Igor F Shishkov Lev V Vilkov Mária Kolonits Béla Rozsondai |
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Institution: | (1) Laboratory for Electron Diffraction, Department of Chemistry, Moscow State University, 119899 Moscow, USSR;(2) Structural Chemistry Research Group of the Hungarian Academy of Sciences, Eötvös University, Pf. 117, H-1431 Budapest, Hungary |
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Abstract: | 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, andN-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 overallC
3 symmetry of the molecule is in agreement with the experimental data.The conformation of the five-membered ring in DDCP is a half-chair ofC
2 symmetry, while that in NP is an envelope ofC
S 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 andN-chloropyrrolidine to NP and DDCP and then to RDX and to dimethylnitramine (DMNA), (CH3)2NNO2. |
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