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Molecular structure of N-chlorosuccinimide studied by gas-phase electron diffraction and quantum-chemical methods |
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| Authors: | Yuri V Vishnevskiy Natalja Vogt Vitaliy I Korepanov Arkadii A Ivanov Lev V Vilkov Vladimir V Kuznetsov Nina N Mahova |
| Institution: | 1. Chemieinformationssysteme, Universit?t Ulm, Albert Einstein Allee, 47, 89069, Ulm, Germany 2. Institute of Microelectronics Technology and High Purity Materials, Institutskaya Street, 6, Chernogolovka, Moscow Region, 142432, Russia 3. Chemistry Department, Moscow State University, 119992 GSP-2, Leniskiye gori 1, Moscow, Russia 4. N. Zelinskiy Institute of Organic Chemistry, Russian Academy of Sciences, 119991 Leninskiy prospect 47, Moscow, Russia |
| Abstract: | 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. |
| Keywords: | N-chlorosuccinimide Molecular structure Gas-phase electron diffraction Quantum-chemical calculations IR and Raman spectra of the solid |
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