Molecular Structure of CCl3NO2 by Electron Diffraction
1966; American Institute of Physics; Volume: 44; Issue: 6 Linguagem: Inglês
10.1063/1.1727045
ISSN1520-9032
AutoresR. Knudsen, C. George, J. Karle,
Tópico(s)Analytical Chemistry and Sensors
ResumoThe structure of chloropicrin, an unstable compound, has been studied by electron diffraction, using the sector-microphotometer method. Final parameters have been obtained by means of a least-squares fit of a structural model to the experimental intensity curve. The structure is similar to those found previously for fluoropicrin and bromopicrin. The −CCl3 group and the N–O bond have the expected values for bond lengths and angles. However, the C–N distance is very long, 1.594 Å; the ONO angle is 131.7°; the −CNO2 group is not planar; and the molecule assumes a staggered conformation similar to that found in ethane compounds with one position vacant. On the basis of a potential function of the form V=12V0(1−Acos3φ−Bcos6φ), where 0.75≤A≤1.0 and A+B=1, a barrier of 2.70–3.35 kcal/mole hindering free rotation about the C–N bond has been found.
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