Chem. J. Chinese Universities ›› 1994, Vol. 15 ›› Issue (12): 1817.

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PM3 Study on Geometries, Heats of Formation and Electronic Structures for Nitric Esters

GONG Xue-Dong, WANG Jian, XIAO He-Ming   

  1. Department of Chemistry, Nanjing University of Science and Technology, Nanjing, 210094
  • Received:1993-12-02 Revised:1994-06-22 Online:1994-12-24 Published:1994-12-24

Abstract: Geometries, heats of formation and electronic structures of 39 nitric esters were obtained from energy gradient completed optimization by using PM3 SCF-MOmethod. The calculated results were compared with experimental values and AM1 results. Estimation about the calculated results was given.

Key words: Nitric ester, Geometrical configuration, Heat of formation, Electronic structure, PM3 method

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