Molecular structure of N-chlorosuccinimide studied by gas-phase electron diffraction and quantum-chemical methods
Vishnevskiy Y, Vogt N, Korepanov V, Ivanov A, Vilkov L, Kuznetsov V, Mahova N (2009)
Structural Chemistry 20(3): 435-442.
Zeitschriftenaufsatz | Englisch
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Autor*in
Vishnevskiy, Yuri;
Vogt, Natalja;
Korepanov, Vitaliy;
Ivanov, Arkadii;
Vilkov, Lev;
Kuznetsov, Vladimir;
Mahova, Nina
Abstract / Bemerkung
The molecular structure of N-chlorosuccinimide has been studied by GED method at the nozzle temperature of 116 °C. Vibrational corrections to the r a parameters, Δ(r a − r e), have been calculated using the scaled quadratic and cubic force constants from B3LYP/6-31G(df,p) calculations. The force field scaling has been carried out using the IR and Raman spectra of the solid N-chlorosuccinimide. The molecular skeleton and the bond conformation around nitrogen were found to be planar within large experimental errors. The equilibrium geometrical parameters derived from the experimental data assuming C 2v molecular symmetry and those from MP2(fc)/6-311G(3df,2pd) calculations are in a good agreement.
Erscheinungsjahr
2009
Zeitschriftentitel
Structural Chemistry
Band
20
Ausgabe
3
Seite(n)
435-442
ISSN
1040-0400
Page URI
https://pub.uni-bielefeld.de/record/2900044
Zitieren
Vishnevskiy Y, Vogt N, Korepanov V, et al. Molecular structure of N-chlorosuccinimide studied by gas-phase electron diffraction and quantum-chemical methods. Structural Chemistry. 2009;20(3):435-442.
Vishnevskiy, Y., Vogt, N., Korepanov, V., Ivanov, A., Vilkov, L., Kuznetsov, V., & Mahova, N. (2009). Molecular structure of N-chlorosuccinimide studied by gas-phase electron diffraction and quantum-chemical methods. Structural Chemistry, 20(3), 435-442. doi:10.1007/s11224-009-9434-z
Vishnevskiy, Yuri, Vogt, Natalja, Korepanov, Vitaliy, Ivanov, Arkadii, Vilkov, Lev, Kuznetsov, Vladimir, and Mahova, Nina. 2009. “Molecular structure of N-chlorosuccinimide studied by gas-phase electron diffraction and quantum-chemical methods”. Structural Chemistry 20 (3): 435-442.
Vishnevskiy, Y., Vogt, N., Korepanov, V., Ivanov, A., Vilkov, L., Kuznetsov, V., and Mahova, N. (2009). Molecular structure of N-chlorosuccinimide studied by gas-phase electron diffraction and quantum-chemical methods. Structural Chemistry 20, 435-442.
Vishnevskiy, Y., et al., 2009. Molecular structure of N-chlorosuccinimide studied by gas-phase electron diffraction and quantum-chemical methods. Structural Chemistry, 20(3), p 435-442.
Y. Vishnevskiy, et al., “Molecular structure of N-chlorosuccinimide studied by gas-phase electron diffraction and quantum-chemical methods”, Structural Chemistry, vol. 20, 2009, pp. 435-442.
Vishnevskiy, Y., Vogt, N., Korepanov, V., Ivanov, A., Vilkov, L., Kuznetsov, V., Mahova, N.: Molecular structure of N-chlorosuccinimide studied by gas-phase electron diffraction and quantum-chemical methods. Structural Chemistry. 20, 435-442 (2009).
Vishnevskiy, Yuri, Vogt, Natalja, Korepanov, Vitaliy, Ivanov, Arkadii, Vilkov, Lev, Kuznetsov, Vladimir, and Mahova, Nina. “Molecular structure of N-chlorosuccinimide studied by gas-phase electron diffraction and quantum-chemical methods”. Structural Chemistry 20.3 (2009): 435-442.
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