CRCU

Chemical Research in Chinese Universities ›› 1986, Vol. 2 ›› Issue (2): 44-50.

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A THEORETICAL STUDY OF MECHANISMS IN THE PHOTOCHEMICAL REACTIONS OF FORMING XETENE AFTER THE α-EOND RUPTURE IN CYCLCHEMANONE

Yu Hengtai1, Sevin Alain2   

  1. 1. Institute of Theoretical Chemistry, Jilin University, Changchun;

    2. Laboratoire de Chimie Organique Theorique, Universite P. et M. Curie75005 Paris France
  • Received:1985-07-14 Online:1986-12-24 Published:2011-09-07

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Abstract: ab initio, SCF+CIcalculations of the potential energy surfaces and barries in the various paths are presented for the chemical reactions of forming ketene after the a-bond rupture in cyclohexanone, using acetaldehyde as model.The possibilities of the various paths and thansition states of the important paths are discussed.