Acta Chimica Sinica ›› 1995, Vol. 53 ›› Issue (1): 14-19. Previous Articles     Next Articles

Original Articles

含氮D-A加合物的自然杂化轨道研究

李林峰;方维海;游效曾   

  1. 南京大学配位化学研究所;南京大学配位化学国家重点实验室
  • 出版日期:1995-01-15 发布日期:1995-01-15

Natural hybrid orbital analyses on D-A adducts of ammonia and various acceptors

LI LINFENG;FANG WEIHAI;YOU XIAOZENG   

  • Online:1995-01-15 Published:1995-01-15

Parameter-free Fenske-Hall SCF MO method was used to calculate the electronic structures of three kinds of D-A complexes of ammonia: H3N-AX (A = H, Li; X = F, Cl); H3N-BX3 (X = H and halogen) and H3N-XX' (X, X' = F, Cl). Based on the wave functions thus obtained, natural hybrid orbital anal. was carried out. Mol. valency was introduced and computed, which show that the valency increments of ammonia vary monotonically with the interaction intensities between acceptor (A) and donor (D) in a series of adducts. Moreover, our calculation also demonstrates that the nature of D-A interaction can be interpreted in terms of the unsatn. of mol. valency.

Key words: AMMONIA, ELECTRONIC STRUCTURE, HYDROGEN BONDS, ADDITION COMPOUNDS, LITHIUM BOND

CLC Number: