高硅沸石计算晶格能与骨架拓扑结构相关  

THE RELATIONSHIP OF FRAMEWORK TOPOLOGICAL STRUCTURES AND CALCULATION LATTICE ENERGIES OF HIGH SILICA ZEOLITE

作　　者：李宝宗[1] 周斌[1] 徐文国[1] 裘式纶[1] 庞文琴[1] 徐如人[1] 

机构地区：[1]吉林大学化学系无机合成与制备化学开放研究实验室

出　　处：《化学研究与应用》1998年第1期43-48,共6页Chemical Research and Application

基　　金：国家攀登计划;国家自然科学基金;国家教委博士点基金;吉林大学无机合成与制备化学开放研究实验室资助

摘　　要：应用晶格能极小化技术计算了十九种骨架拓扑结构的高硅沸石的全硅骨架晶格能。采用一元线性回归分析、多元线性回归分析和人工神经网络误差反传算法（ＢＰ），将这十九种拓扑结构高硅沸石的全硅骨架晶格能计算值与它们的骨架拓扑结构参数相关。预测结果与计算晶格能符合良好，表明晶格能与配位序（Ｎ２～Ｎ４）具有优良的多元线性关系。利用多元线性回归方程对七种结构的高硅沸石的全硅骨架晶格能进行了预测。By using computer modeling based on the lattice energy minimization technique,the lattice energies of 19 types of high silica zeolite have been calculated.The study on relationship between the topological structures of these high silica zeolites and framework lattice energies have been performed by monovariate regression analysis,multivariate regression analysis and standard back propagation(BP) algorithm of Artificial Neural Networks.The results obstained with multiregression analysis were in the agreement with calculated lattice energies.This shows good multivariate linear relationship between coordination sequences (N 2～N 4) of these zeolites and framework lattice energies.The lattice energies of seven types of high silica zeolite structures have been predicted.

关 键 词：高硅沸石 晶格能 拓扑密度 构效关系 骨架 沸石 

分 类 号：O647.33[理学—物理化学]