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Analysis of electron diffraction data for several symmetric coordinates of large-amplitude motions in the case of the 1,3,5-trinitrobenzene molecule

  • Structure of Matter and Quantum Chemistry
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Abstract

A brief description of a solution of the problem on electron diffraction analysis using the potential procedure for nonrigid molecules with large-amplitude motions along several symmetric internal coordinates was given. The efficiency of the approach was demonstrated for determination of the equilibrium geometry of the 1,3,5-trinitrobenzene molecule with three equivalent internal rotation coordinates of NO2 groups. The results of the electron diffraction experiment and quantum-chemical calculation at the MP2(full)/cc-pVTZ level were considered along with the vibrational spectra of 1,3,5-trinitrobenzene and a planar equilibrium D 3h symmetry conformation for the molecule was found reliably for the first time. The geometrical parameters of the molecule were determined (r e , the bond lengths are given in Å, the angles in deg): CC 1.387(2), CN 1.474(4), NO 1.220(1), CH 1.072(31), ONO 125.8(2), CC(H)C 116.6(3), HCC* 121.7(1), CC(N)C* 123.4(3), NCC* 118.3(1), and CNO* 117.1(1); the asterisk marks the dependent parameters.

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Authors and Affiliations

  1. Department of Chemistry, Moscow State University, Moscow, Russia

    L. S. Khaikin, D. S. Tikhonov & O. E. Grikina

  2. Research Computation Center, Moscow State University, Moscow, Russia

    I. V. Kochikov

Authors
  1. L. S. Khaikin
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  2. I. V. Kochikov
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  3. D. S. Tikhonov
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  4. O. E. Grikina
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Correspondence to L. S. Khaikin.

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Original Russian Text © L.S. Khaikin, I.V. Kochikov, D.S. Tikhonov, O.E. Grikina, 2015, published in Zhurnal Fizicheskoi Khimii, 2015, Vol. 89, No. 6, pp. 994–1001.

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Khaikin, L.S., Kochikov, I.V., Tikhonov, D.S. et al. Analysis of electron diffraction data for several symmetric coordinates of large-amplitude motions in the case of the 1,3,5-trinitrobenzene molecule. Russ. J. Phys. Chem. 89, 1033–1040 (2015). https://doi.org/10.1134/S0036024415060163

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