Yuri V. Vishnevskiy, N. Vogt, V. I. Korepanov
Feb 20, 2009
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Journal
Structural Chemistry
Abstract
The molecular structure of N-chlorosuccinimide has been studied by GED method at the nozzle temperature of 116 °C. Vibrational corrections to the ra parameters, Δ(ra − re), 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 C2v molecular symmetry and those from MP2(fc)/6-311G(3df,2pd) calculations are in a good agreement.