CRCU

Chemical Research in Chinese Universities ›› 1989, Vol. 5 ›› Issue (1): 68-74.

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Quantum Chemistry Study of Microstructure of Molecular Sieve of APO-5 Type

Guo Chunxiao, Hou Jun, Xu Ruren   

  1. Institute of Synthetic and Catalytic Chemistry, Jilin University, Changchun
  • Received:1988-01-09 Online:1989-01-24 Published:2011-09-09

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Abstract: Four-membered and six-membered rings were chosen as substructure units to simulate molecular sieve of APO-5 type. The stability of various orderings of AlO4 and PO4 tetrahedra in micros tracture of the APO-5 type was studied by using CNDO/2 method.By means of analysing energies of systems, frontier orbitals, charges and bond orders in detail, Loewenstein's empirical rule is explained theoretically.

Key words: AFO-5, CNDO/2 calculation, Loewenstein's rule