ISSN print edition: 0366-6352 ISSN electronic edition: 1336-9075 Registr. No.: MK SR 9/7 Published monthly

A novel and reliable method for prediction of the density of energetic metal–organic frameworks

Zeinab Dalirandeh, Mohammad Jafari, and Ali Mousaviazar

Faculty of Applied Sciences, Malek Ashtar University of Technology, Shahin Shahr, Iran

E-mail: jafariemamzadeh@gmail.com

Received: 9 July 2023  Accepted: 27 November 2023

Abstract:

The density of energetic materials plays a vital role in determining their performance. A novel method is proposed for reliable prediction of the density of energetic metal–organic frameworks (EMOFs). The experimental data of density for 142 EMOFs, with different metal nodes and ligands, are used to construct and examine the model. This model is based on the molecular weight, elemental composition, and some of the specific structural parameters, which can be obtained from the chemical structures of EMOFs. The presented model is simply applicable for EMOFs with complex compositions and structures, without using complicated computer codes. The statistical parameters and cross-validation (CV) technique were used for evaluating the accuracy, precision, goodness of fit, and goodness of prediction of the new model. The values of statistical parameters, such as mean absolute deviation (MAD), maximum of errors, root-mean-square error (RMSE), and the coefficient of determination (R²), are 0.09, 0.33, 0.12, and 0.94, respectively. The absolute percent error (APE) values are less than 5% in 93 data points and greater than 10% only in 7 cases. Finally, coefficients of determination in CV, i.e., Q²LOO and Q²5-fold, are 0.93 and 0.91, respectively.

Graphical abstract

Keywords: Density; Elemental composition; Ligand effects; Metal–organic frameworks; Predicting

Full paper is available at www.springerlink.com.

DOI: 10.1007/s11696-023-03241-0

Chemical Papers 78 (4) 2323–2338 (2024)