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Russian Journal of Physical Chemistry A

, Volume 92, Issue 10, pp 1970–1974 | Cite as

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

  • L. S. KhaikinEmail author
  • N. VogtEmail author
  • A. N. Rykov
  • O. E. Grikina
  • Jean Demaison
  • Jürgen Vogt
  • I. V. KochikovEmail author
  • Ya. D. Shishova
  • E. S. Ageeva
  • I. F. Shishkov
STRUCTURE OF MATTER AND QUANTUM CHEMISTRY

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.

Keywords:

4-cyanopyridine gas electron diffraction quantum chemical calculations microwave spectroscopy equilibrium structure 

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Copyright information

© Pleiades Publishing, Ltd. 2018

Authors and Affiliations

  • L. S. Khaikin
    • 1
    Email author
  • N. Vogt
    • 1
    • 2
    Email author
  • A. N. Rykov
    • 1
  • O. E. Grikina
    • 1
  • Jean Demaison
    • 2
  • Jürgen Vogt
    • 2
  • I. V. Kochikov
    • 3
    Email author
  • Ya. D. Shishova
    • 1
  • E. S. Ageeva
    • 1
  • I. F. Shishkov
    • 1
  1. 1.Department of Chemistry, Moscow State UniversityMoscowRussia
  2. 2.Section of Chemical Information Systems, University of UlmUlmGermany
  3. 3.Scientific Research Computer Center, Moscow State UniversityMoscowRussia

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