Email this article The Equilibrium Molecular Structure of 4-Cyanopyridine According to a Combined Analysis of Gas-Phase Electron Diffraction and Microwave Data and Coupled-Cluster Computations
- Authors: Khaikin L.S.1, Vogt N.1,2, Rykov A.N.1, Grikina O.E.1, Demaison J.2, Vogt J.2, Kochikov I.V.3, Shishova Y.D.1, Ageeva E.S.1, Shishkov I.F.1
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Affiliations:
- Department of Chemistry, Moscow State University
- Section of Chemical Information Systems, University of Ulm
- Scientific Research Computer Center, Moscow State University
- Issue: Vol 92, No 10 (2018)
- Pages: 1970-1974
- Section: Structure of Matter and Quantum Chemistry
- URL: https://journals.rcsi.science/0036-0244/article/view/170163
- DOI: https://doi.org/10.1134/S0036024418100102
- ID: 170163
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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.
About the authors
L. S. Khaikin
Department of Chemistry, Moscow State University
Author for correspondence.
Email: lskhaikin@rambler.ru
Russian Federation, Moscow, 119991
N. Vogt
Department of Chemistry, Moscow State University; Section of Chemical Information Systems, University of Ulm
Author for correspondence.
Email: natalja.vogt@uni-ulm.de
Russian Federation, Moscow, 119991; Ulm, 89081
A. N. Rykov
Department of Chemistry, Moscow State University
Email: igor@kochikov.ru
Russian Federation, Moscow, 119991
O. E. Grikina
Department of Chemistry, Moscow State University
Email: igor@kochikov.ru
Russian Federation, Moscow, 119991
Jean Demaison
Section of Chemical Information Systems, University of Ulm
Email: igor@kochikov.ru
Germany, Ulm, 89081
Jürgen Vogt
Section of Chemical Information Systems, University of Ulm
Email: igor@kochikov.ru
Germany, Ulm, 89081
I. V. Kochikov
Scientific Research Computer Center, Moscow State University
Author for correspondence.
Email: igor@kochikov.ru
Russian Federation, Moscow, 119991
Ya. D. Shishova
Department of Chemistry, Moscow State University
Email: igor@kochikov.ru
Russian Federation, Moscow, 119991
E. S. Ageeva
Department of Chemistry, Moscow State University
Email: igor@kochikov.ru
Russian Federation, Moscow, 119991
I. F. Shishkov
Department of Chemistry, Moscow State University
Email: igor@kochikov.ru
Russian Federation, Moscow, 119991
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