Journal of molecular structure

The molecular structure of 1, 1-dicyanocyclopentane from gas electron diffraction data and ab initio calculations

M Dakkouri, V Typke

文献索引：Dakkouri, Marwan; Typke, Volker Journal of Molecular Structure, 2002 , vol. 612, # 2-3 p. 181 - 197

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被引用次数: 8

摘要

The molecular structure of 1, 1-dicyanocyclopentane (DCCP) has been investigated by means of gas-phase electron diffraction and ab initio calculation. Although the electron diffraction data could be fairly good reproduced by a Cs (envelope) model we found it more pertinent to apply a pseudorotation model to account for the dynamic and large amplitude motion in DCCP. Based on this model we analyzed the dependency of the ring geometric ...