Acta Chimica Sinica ›› 1993, Vol. 51 ›› Issue (9): 840-848. Previous Articles     Next Articles

Original Articles

有机锂化合物中化学键的性质---反式1,2-二锂代乙烷、1,2-二锂代乙烯和1,2-二锂代乙炔分子中化学键的abinitio研究

钮泽富;刘元隆;潘道皑   

  1. 华东师范大学化学系
  • 发布日期:1993-09-15

The nature of chemical bonds in organolithium compounds--an ab initio study on the chemical bonding in the trans-forms of 1,2-dilithioethane 1, 2-dilithioethylene and 1,2-dilithioacetylene

NIU ZEFU;LIU YUANLONG;PAN DAOAI   

  • Published:1993-09-15

On the basis of ab initio calcns. by means of electron d. contour maps and BSP's of individual valence MO's, it is found that all the stable configurations of the three title compounds have a double bridge 4-center bond. The reason for that is such a configuration is in favor of the electron drawing effect of the Li 2p-orbitals, which may strengthen the C-Li bonds. Within these 3 compounds C-C is stronger than C=C, the latter is stronger than CYC. This seems to be somewhat abnormal. The reason of such an abnormality has been discussed.

Key words: ETHYLENE P, CHEMICAL BONDS, AB INITIO CALCULATION, MOLECULAR ORBITAL THEORY, ACETYLENE P, CONFIGURATION, ETHANE P, CHARGE DENSITY, ORGANO LITHIUM COMPOUNDS

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