The Relationship Between Framework Topological Structures and Lattice Energies of Aluminophosphate Molecular Sieves

Abstract

Abstract: By using computer modelling based on the lattice energy minimization technique, the lattice energies of nineteen types of aluminophosphate molecular sieves have been calculated. The studies on the relationship between the topological structures of these molecular sieves and framework lattice energies have been performed by monovariate, multivariate regression analysis and standard back-propagation(BP) algorithm of artifical neural networks. The predicted results by using multiregression analysis are in agreement with the calculated lattice energies and show a good multivariate linear relationship between the coordination sequences(N₂～N₃) of these molecular sieves and framework lattice energies. The lattice energies of ten types of the topological structures have been predicted.

Key words: Aluminophosphate molecular sieves, Coordination sequences, Topological density, Lattice energy, Structure-activity relationship

CLC Number:

O641

TrendMD:

XU Wen-Guo, LI Bao-Zong, QIU Shi-Lun, PANG Wen-Qin , XU Ru-Ren. The Relationship Between Framework Topological Structures and Lattice Energies of Aluminophosphate Molecular Sieves[J]. Chem. J. Chinese Universities, 1998, 19(8): 1292.

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The Relationship Between Framework Topological Structures and Lattice Energies of Aluminophosphate Molecular Sieves

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