Chem. J. Chinese Universities ›› 1991, Vol. 12 ›› Issue (10): 1395.

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An Ab initio Study on the Molecular Structures of CX3NO(X=H,F,Cl)

Wu Nian-ci1, Dong Nan1, Cai Guo-qiang2, Yu Qing-sen2   

  1. 1. Chem. Dept., Hangzhou Univ. Hangzhou, 310028;
    2. Chem. Deft., Zhejiang Univ.
  • Received:1990-04-21 Online:1991-10-24 Published:1991-10-24

Abstract: The stabilities of the molecular structures of CH3NO, CH2FNO, CHF2NO, CH2ClNO, CHCl2NO, CHFClNO, CF3NO and CCl3NO was studied at minimal basis set(STO-3G) by complete optimization and the rotation potential barrier of CF3NO at the extended basis set(4-31G). The quite satifactory results have been obtained.

Key words: Ab initio, Molecular structure, Molecular stability

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