A novel method for predicting decomposition onset temperature of high-energy metal-organic frameworks

The decomposition onset temperature,T-decom, is an important parameter for investigating the thermal stability of chemicals. A novel method is introduced for the prediction ofT(decom)of metal-organic frameworks, MOFs, through their structural parameters. It can be applied for different kinds of MOFs containing different secondary building units, SBUs. The new model is based on the coordination number of metal atoms in the SBU, and some structural moieties that depend on the type, number, and bond strength of organic and inorganic substituents. The present model is easily applicable for MOFs containing complex SBUs, without using complicated computer codes. Coefficient of determination,R-2, for new model is 0.9124, and reliability of model is confirmed with statistical parameters such as root-mean-squared error, RMSE, mean absolute percent error, MAPE, and maximum of errors, which are 28.1, 7.3, and 74.9 degrees C, respectively. Further eight MOFs including complex SBUs are tested with this method which gives good results. In order to evaluate goodness of fit, goodness of prediction, accuracy, and precision of the new model, cross-validation is done.