Acta Phys. -Chim. Sin. ›› 1995, Vol. 11 ›› Issue (11): 1008-1013.doi: 10.3866/PKU.WHXB19951110

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Conformer Study on 18-Crown-6

Yang Jie, Tang Zuo-Hua, Wu De-Yin, LI Ze-Rong, Tian An-Min, Yan Guo-Sen   

  1. Department of Chemistry,Sichuan University,Chengdu 610064
  • Received:1995-01-05 Revised:1995-04-06 Published:1995-11-15
  • Contact: Tian An-Min

Abstract:

The scaled a6 initio 6-31G* ESP charges for three kinds of conformations (Ci, D3d, C1) of 18-crown-6 were calculated by MNDO. The conformation energies and structures were calculated by molecular mechanics. The results showed that the changes of charge-distribution in different conformations influenced the conformation energies significantly. Using the electronegative charges, the energies and structures were also obtained from molecular mechanics. The results were in good agreement with those using the MNDO scaling 6-31G* ESP charges. It suggested that the electronegativities could be used as the force field paratmeters in calculating various conformation energies in molecular mechanics and molecular dynamics. 

Key words: Molecular mechanics, MNDO, ESP charge, Electronegativity, Conformer energy, 18-Crown-6