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

Author

Olga E. Grikina, E. S. Ageeva, Ya. D. Shishova, Leonid S. Khaikin, Jean Demaison, Igor F. Shishkov, Natalja Vogt, Jürgen Vogt, Anatolii N. Rykov, and Igor V. Kochikov

Subjects
Materials science, 010304 chemical physics, Gas electron diffraction, Substituent, 010402 general chemistry, 01 natural sciences, Molecular physics, 0104 chemical sciences, chemistry.chemical_compound, Coupled cluster, chemistry, Electron diffraction, 0103 physical sciences, Pyridine, Molecule, Rotational spectroscopy, Physics::Chemical Physics, Physical and Theoretical Chemistry, Microwave
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.

Published
2018
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