An alternative gas-phase electron diffraction and quantum chemical study of nitroethane

Shishkov IF, Sipachev VA, Dem'yanov PI, Dorofeeva OV, Vogt N, Vishnevskiy Y, Vilkov LV (2010)
Journal of Molecular Structure 978(1-3): 41-47.

Zeitschriftenaufsatz | Englisch
 
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Autor*in
Shishkov, Igor F.; Sipachev, Victor A.; Dem'yanov, Piotr I.; Dorofeeva, Olga V.; Vogt, Natalja; Vishnevskiy, Yuriy; Vilkov, Lev V.
Abstract / Bemerkung
The results of alternative gas-phase electron diffraction (GED) study of nitroethane are compared with those reported in the previous study by Tarasov et al. [1]. A fairly large reliability factor (R = 6.1%) obtained in that work, even though the intensity data over the range s > 27 Å-1 were excluded from the analysis, was one of the reasons for undertaking this investigation. Our structural analysis was performed with electron diffraction patterns used by Tarasov et al. In this work, various quantum chemical models were used as initial approximations, and two sets of GED data equally well fitted to theory were obtained. For the experimental intensity curve in the range of s = 3.8-32.6 Å-1, the disagreement between the theoretical and experimental data reached R = 4.3%. The natural bond orbital (NBO) analysis and the quantum theory of atoms in molecules (QTAIM) were used to reveal the reasons of a low barrier to rotation of nitro group.
Stichworte
Internal rotation
Erscheinungsjahr
2010
Zeitschriftentitel
Journal of Molecular Structure
Band
978
Ausgabe
1-3
Seite(n)
41 - 47
ISBN
0022-2860
Page URI
https://pub.uni-bielefeld.de/record/2900045

Zitieren

Shishkov IF, Sipachev VA, Dem'yanov PI, et al. An alternative gas-phase electron diffraction and quantum chemical study of nitroethane. Journal of Molecular Structure. 2010;978(1-3):41-47.
Shishkov, I. F., Sipachev, V. A., Dem'yanov, P. I., Dorofeeva, O. V., Vogt, N., Vishnevskiy, Y., & Vilkov, L. V. (2010). An alternative gas-phase electron diffraction and quantum chemical study of nitroethane. Journal of Molecular Structure, 978(1-3), 41-47. doi:10.1016/j.molstruc.2009.11.032
Shishkov, I. F., Sipachev, V. A., Dem'yanov, P. I., Dorofeeva, O. V., Vogt, N., Vishnevskiy, Y., and Vilkov, L. V. (2010). An alternative gas-phase electron diffraction and quantum chemical study of nitroethane. Journal of Molecular Structure 978, 41-47.
Shishkov, I.F., et al., 2010. An alternative gas-phase electron diffraction and quantum chemical study of nitroethane. Journal of Molecular Structure, 978(1-3), p 41-47.
I.F. Shishkov, et al., “An alternative gas-phase electron diffraction and quantum chemical study of nitroethane”, Journal of Molecular Structure, vol. 978, 2010, pp. 41-47.
Shishkov, I.F., Sipachev, V.A., Dem'yanov, P.I., Dorofeeva, O.V., Vogt, N., Vishnevskiy, Y., Vilkov, L.V.: An alternative gas-phase electron diffraction and quantum chemical study of nitroethane. Journal of Molecular Structure. 978, 41-47 (2010).
Shishkov, Igor F., Sipachev, Victor A., Dem'yanov, Piotr I., Dorofeeva, Olga V., Vogt, Natalja, Vishnevskiy, Yuriy, and Vilkov, Lev V. “An alternative gas-phase electron diffraction and quantum chemical study of nitroethane”. Journal of Molecular Structure 978.1-3 (2010): 41-47.

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