Molecular Structure of Pyrazinamide: A Critical Assessment of Modern Gas Electron Diffraction Data from Three Laboratories

Otlyotov AA, Girichev, Georgiy V, Rykov AN, Glodde T, Vishnevskiy Y (2020)
JOURNAL OF PHYSICAL CHEMISTRY A 124(25): 5204-5211.

Zeitschriftenaufsatz | Veröffentlicht | Englisch
 
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Autor*in
Otlyotov, Arseniy A.; Girichev, Georgiy, V; Rykov, Anatolii N.; Glodde, TimoUniBi; Vishnevskiy, YuryUniBi
Abstract / Bemerkung
Accuracy and precision of molecular parameters determined by modern gas electron diffraction have been investigated. Diffraction patterns of gaseous pyrazinamide have been measured independently in three laboratories, in Bielefeld (Germany), Ivanovo (Russia), and Moscow (Russia). All data sets have been analyzed in equal manner using a highly controlled background elimination procedure and flexible restraints in molecular structure refinement. In detailed examination and comparison of the obtained results we have determined the average experimental precision of 0.004 angstrom for bond lengths and 0.2 degrees for angles. The corresponding average deviations of the refined parameters from the ae-CCSD(T)/cc-pwCVTZ theoretical values were 0.003 angstrom and 0.2 degrees. The average precision for refined amplitudes of interatomic vibrations was determined to be 0.005 angstrom. It is recommended to take into account these values in calculations of total errors for refined parameters of other molecules with comparable complexity.
Erscheinungsjahr
2020
Zeitschriftentitel
JOURNAL OF PHYSICAL CHEMISTRY A
Band
124
Ausgabe
25
Seite(n)
5204-5211
ISSN
1089-5639
eISSN
1520-5215
Page URI
https://pub.uni-bielefeld.de/record/2944772

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Otlyotov AA, Girichev, Georgiy V, Rykov AN, Glodde T, Vishnevskiy Y. Molecular Structure of Pyrazinamide: A Critical Assessment of Modern Gas Electron Diffraction Data from Three Laboratories. JOURNAL OF PHYSICAL CHEMISTRY A. 2020;124(25):5204-5211.
Otlyotov, A. A., Girichev, Georgiy, V., Rykov, A. N., Glodde, T., & Vishnevskiy, Y. (2020). Molecular Structure of Pyrazinamide: A Critical Assessment of Modern Gas Electron Diffraction Data from Three Laboratories. JOURNAL OF PHYSICAL CHEMISTRY A, 124(25), 5204-5211. doi:10.1021/acs.jpca.0c03531
Otlyotov, A. A., Girichev, Georgiy, V., Rykov, A. N., Glodde, T., and Vishnevskiy, Y. (2020). Molecular Structure of Pyrazinamide: A Critical Assessment of Modern Gas Electron Diffraction Data from Three Laboratories. JOURNAL OF PHYSICAL CHEMISTRY A 124, 5204-5211.
Otlyotov, A.A., et al., 2020. Molecular Structure of Pyrazinamide: A Critical Assessment of Modern Gas Electron Diffraction Data from Three Laboratories. JOURNAL OF PHYSICAL CHEMISTRY A, 124(25), p 5204-5211.
A.A. Otlyotov, et al., “Molecular Structure of Pyrazinamide: A Critical Assessment of Modern Gas Electron Diffraction Data from Three Laboratories”, JOURNAL OF PHYSICAL CHEMISTRY A, vol. 124, 2020, pp. 5204-5211.
Otlyotov, A.A., Girichev, Georgiy, V., Rykov, A.N., Glodde, T., Vishnevskiy, Y.: Molecular Structure of Pyrazinamide: A Critical Assessment of Modern Gas Electron Diffraction Data from Three Laboratories. JOURNAL OF PHYSICAL CHEMISTRY A. 124, 5204-5211 (2020).
Otlyotov, Arseniy A., Girichev, Georgiy, V, Rykov, Anatolii N., Glodde, Timo, and Vishnevskiy, Yury. “Molecular Structure of Pyrazinamide: A Critical Assessment of Modern Gas Electron Diffraction Data from Three Laboratories”. JOURNAL OF PHYSICAL CHEMISTRY A 124.25 (2020): 5204-5211.

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