Simple Method for Predicting the Heats of Formation of Energetic Metal–Organic Frameworks

Abstract

The heats of formation (HOF) of energetic materials is crucial in determining their performance. A novel approach has been introduced to accurately predict the condensed phase HOF of energetic metal-organic frameworks (EMOFs). The experimental condensed phase HOF data of 63 EMOFs were utilized to develop and evaluate the model. This model relies on particular chemical bonds, elemental composition, and some of the specific structural parameters that can be obtained from the chemical structures of EMOFs. This model can be easily applied to EMOFs with intricate compositions and structures, without the need for complicated computer codes. Statistical parameters along with the internal and external validation approaches were employed to assess the accuracy, precision, goodness-of-fit, and goodness-of-prediction of the model. Values of the coefficients of determination in training set, as well as internal and external validation, i.e., R2, $${\text{Q}}_{{{\text{LOO}}}}^{2}$$, $${\text{Q}}_{{5{\text{-fold}}}}^{2}$$, and $$R_{{{\text{External}}}}^{2}$$ are 0.96, 0.93, 0.91, and 0.94, respectively.