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The Equilibrium Molecular Structure of 4-Cyanopyridine According to a Combined Analysis of Gas-Phase Electron Diffraction and Microwave Data and Coupled-Cluster Computations

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Abstract

The equilibrium structure of the 4-cyanopyridine molecule was determined from experimental data for the first time. The computations performed at the CCSD(T) level agree well with the results of the combined electron diffraction and microwave data analysis. The effect of the para-cyano substituent on the geometry of the pyridine ring is observed in comparison with the literature data for the pyridine molecule.

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Authors and Affiliations

  1. Department of Chemistry, Moscow State University, 119991, Moscow, Russia

    L. S. Khaikin, N. Vogt, A. N. Rykov, O. E. Grikina, Ya. D. Shishova, E. S. Ageeva & I. F. Shishkov

  2. Section of Chemical Information Systems, University of Ulm, 89081, Ulm, Germany

    N. Vogt, Jean Demaison & Jürgen Vogt

  3. Scientific Research Computer Center, Moscow State University, 119991, Moscow, Russia

    I. V. Kochikov

Authors
  1. L. S. Khaikin
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  2. N. Vogt
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  3. A. N. Rykov
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  4. O. E. Grikina
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  5. Jean Demaison
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  6. Jürgen Vogt
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  7. I. V. Kochikov
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  8. Ya. D. Shishova
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  9. E. S. Ageeva
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  10. I. F. Shishkov
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Correspondence to L. S. Khaikin, N. Vogt or I. V. Kochikov.

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1The article was translated by the authors.

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Khaikin, L.S., Vogt, N., Rykov, A.N. et al. The Equilibrium Molecular Structure of 4-Cyanopyridine According to a Combined Analysis of Gas-Phase Electron Diffraction and Microwave Data and Coupled-Cluster Computations. Russ. J. Phys. Chem. 92, 1970–1974 (2018). https://doi.org/10.1134/S0036024418100102

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