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

作　　者：Guo Chunxiao, Hou Jun and Xu Ruren(Institute of Synthetic and Catalytic Chemistry, Jilin University,Changchun) 

出　　处：《Chemical Research in Chinese Universities》1989年第1期68-74,共7页高等学校化学研究（英文版）

摘　　要：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.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.

关 键 词：AFO-5 CNDO/2 calculation Loewenstein's rule 

分 类 号：O6[理学—化学]