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. Khaikin; N. Vogt; A. N. Rykov; O. E. Grikina; Jean Demaison; Jürgen Vogt; I. V. Kochikov; Ya. D. Shishova; E. S. Ageeva; I. F. Shishkov

doi:10.1134/S0036024418100102

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

作者: 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
隶属关系:
1. Department of Chemistry, Moscow State University
2. Section of Chemical Information Systems, University of Ulm
3. Scientific Research Computer Center, Moscow State University
期: 卷 92, 编号 10 (2018)
页面: 1970-1974
栏目: Structure of Matter and Quantum Chemistry
URL: https://journal-vniispk.ru/0036-0244/article/view/170163
DOI: https://doi.org/10.1134/S0036024418100102
ID: 170163

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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.