Journal of Structural Chemistry

, Volume 49, Issue 5, pp 937–940 | Cite as

Conformational features of Cl3P=NC(CF3)3 and Cl3P=NCCl(CCl3)2 molecules according to results of non-empirical calculations

  • S. N. Shurov
  • G. B. Soifer
Brief Communications


Non-empirical RHF/6-31G* and MP2/6-31G* quantum chemical methods are used to calculate the molecular structure of trichlorophosphazene compounds: Cl3P=NC(CF3)3 (I) and Cl3P=NCCl(CCl3)2 (II). The corresponding geometric parameters obtained from the calculations are compared with X-ray diffraction analysis data reported in the literature. Conformational differences between the molecules of I and II, previously found by X-ray diffraction in the crystals of these compounds, are confirmed by non-empirical calculations of the molecules in the free state. The features of their geometry caused by intramolecular interactions are discussed.


trichlorophosphazene compounds non-empirical quantum chemical calculations molecular geometry of conformers 


Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.


  1. 1.
    M. Yu. Antipin, Yu. T. Struchkov, and É. S. Kozlov, J. Struct. Chem., 26, No. 4, 575–580 (1985).CrossRefGoogle Scholar
  2. 2.
    M. Yu. Antipin, Yu. T. Struchkov, V. M. Yurchenko, and É. S. Kozlov, ibid., 23, No. 2, 227–231 (1982).CrossRefGoogle Scholar
  3. 3.
    M.W. Schmidt, K. K. Baldridge, J. A. Boatz, et al., J. Comput. Chem., 14, 1347–1363 (1993).CrossRefGoogle Scholar
  4. 4.
    G. D. Bent, E. Zerrad, G. W. Trucks, et al., J. Phys. Chem. A, 104, No. 2, 370–379 (2000).CrossRefGoogle Scholar
  5. 5.
    S. N. Shurov, I. V. Zolotarev, and G. B. Soifer, Vest. Perm. Univ., Fizika, Vyp. 1, 85–88 (2007).Google Scholar
  6. 6.
    É. S. Kozlov, S. N. Gaidamaka, M. I. Povolotskii, et al., Zh. Obshch. Khim., 48, No. 6, 1263–1266 (1978).Google Scholar
  7. 7.
    I. A. Kjunzel, V. A. Mokeeva, G. B. Soifer, and E. S. Kozlov, Spectroscop. Lett., 8, Nos. 2/3, 113–117 (1975).CrossRefGoogle Scholar

Copyright information

© Pleiades Publishing, Ltd. 2008

Authors and Affiliations

  1. 1.Perm State UniversityPermRussia

Personalised recommendations