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Specificity of internal rotation in aldehydes with three-membered rings
Affiliation:1. Department of Chemistry, M. V. Lomonosov Moscow State University, 119991 Moscow, Russian Federation;2. N. S. Enikolopov Institute of Synthetic Polymeric Materials, Russian Academy of Sciences, 117393 Moscow, Russian Federation;3. National Research Center ‘Kurchatov Institute’, 123182 Moscow, Russian Federation;1. Department of Chemistry and Technology, Tver State University, 170100 Tver, Russian Federation;2. All-Russian Scientific Research Institute for Physical-Engineering and Radiotechnical Metrology, 141570 Mendeleevo, Moscow Region, Russian Federation;3. V. N. Orekhovich Institute of Biomedical Chemistry, 119121 Moscow, Russian Federation;1. A. G. Merzhanov Institute of Structural Macrokinetics and Materials Science, Russian Academy of Sciences, 142432 Chernogolovka, Moscow Region, Russian Federation;2. N. N. Semenov Federal Research Center for Chemical Physics, Russian Academy of Sciences, 119991 Moscow, Russian Federation
Abstract:The results of anharmonic calculations of low-frequency vibrations of aldehyde molecules containing a three-membered cycle with a π-bond are presented. The theoretical exploration of the conformational behavior and geometrical structure of two related molecules is carried out and potential energy surface sections along the coordinates of internal rotation and non-planar vibration close in frequency are constructed and analyzed. The possibility of kinematic coupling of these two vibrations and the complexity of their forms are especially considered.
Keywords:three-membered rings  aldehydes  internal rotation  anharmonic vibrations  kinematic interaction
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