Chem. J. Chinese Universities ›› 1992, Vol. 13 ›› Issue (3): 401.

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Molecular Structure and Internal Rotation Barrier of Dibromocyanoacetamide

WANG Yi-fei1, LIANG Ying-qiu1, YU Bai-heng2   

  1. 1. Institute of Theoretical Chemistry, Jilin University, Changchun, 130023;
    2. Department of Chemistry, Institute of Technology of East China, Nanjing
  • Received:1991-01-03 Online:1992-03-24 Published:1992-03-24

Abstract: The crystals of 2, 2-dibromo-2-cyanoacetamide are monoclinic, space guoup P21/n, a=0.6223 nm, 6=1.1309 nm, c=0.9744 nm, β=96.84°, Z=4; R = 0.072 for 1834 reflections.The rotation barriers around O = C-Csingle bond of 2-cyanoacetamide and dibro-mocyanoacetamide are calculated by CNEXD/2 and INDO methods.

Key words: 2,2-Dibromo-2-cyanoacetamide, Crystal structure, Rotation barrier

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