Acta Chimica Sinica ›› 1997, Vol. 55 ›› Issue (7): 625-631.     Next Articles

Original Articles

18-冠醚-6及其碱金属离子配合物的原子电荷及构象能的分子力学研究

杨捷;吴德印;唐作华;李泽荣;田安民;鄢国森   

  1. 四川大学化学系
  • 发布日期:1997-07-15

The molecular mechanics study of atomic charges and conformation energies of 18-crown-6 and its alkali-metal ion complexes

YANG JIE;WU DEYIN;TANG ZUOHUA;LI ZERONG;TIAN ANMIN;YAN GUOSEN   

  • Published:1997-07-15

The relationship has been derived between the electronegative charge and the electrostatic potential charge of in this paper. The electronegative charges are applied to Molecular Mechanics calculation of 18-crown-6 and its compounds. The results show that both charges are equal at some approximations and the electronegative charge is suitable to MM calculation. So we provide the theoretical evidences for using electronegativity as parameter of MM calculation.

Key words: ELECTRONEGATIVITY, CONFORMATION, MOLECULAR MECHANICS, CROWN ETHER, ELECTRIC POTENTIAL

CLC Number: