Journal
STRUCTURAL CHEMISTRY
Volume 20, Issue 3, Pages 435-442Publisher
SPRINGER/PLENUM PUBLISHERS
DOI: 10.1007/s11224-009-9434-z
Keywords
N-chlorosuccinimide; Molecular structure; Gas-phase electron diffraction; Quantum-chemical calculations; IR and Raman spectra of the solid
Funding
- Dr. Barbara Mez-Starck Foundation (Germany)
- Russian Foundation for Basic Research [RFBR N05-03-32445a]
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The molecular structure of N-chlorosuccinimide has been studied by GED method at the nozzle temperature of 116 A degrees C. Vibrational corrections to the r (a) parameters, Delta(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.
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