A simple, robust, and efficient structural model to predict thermal stability of zinc metal-organic frameworks (Zn-MOFs): The QSPR approach

Abstract

The thermal stability of MOFs refers to resist degradation of their structure, upon exposure to heat. It may depend on the type of linkers, metal SBUs, metal-ligand interaction, and type of packing of MOF. Many applications of MOF compounds require high thermal stability so that their frameworks do not collapse upon thermal treatment. A straightforward method based on a Quantitative Structure-Property Relationship (QSPR) was established to achieve a precise model to estimate the thermal stability of MOF compounds having zinc SBUs due to their importance in recent researches. The proposed model was developed based on descriptors including the number of nitrogen and zinc atoms, the interactions between heteroatoms of linkers and metal centers, and various molecular fragments. A logarithm of experimental thermal stability (log TS) of 151 MOFs is applied to develop a precise model. The coefficients of determination (R 2 ) for the training and test sets were obtained 0.999 and 1.000, respectively. The Root Mean Square Error for Prediction (RMSEP) of log TS of training and test sets are 0.003 and 0.001, respectively. According to resulted statistical parameters, the novel model is robust and efficient satisfactory. • The thermal stability of metal-organic frameworks (MOFs) is one of the principal concerns for various applications. • A QSPR model was developed to simply predict the relationship between thermal stability and the Zn-MOF SBUs. • The QSPR approach was reliable, robust, and applicable for Zn-MOFs with diverse linkers. • Considering the resulted multilinear regression model, MOF compounds can be well designed with suitable thermal stability. • The presented QSPR model will be developed to estimate other physicochemical properties of MOFs from their experimental data.