QSPR Modeling To Predict the Heat and Velocity of Detonation in High-Energy Metal-Organic Frameworks Utilizing Tetrazolium Ligands

, Narges; Zarei, MohammadAli; Mahyari, Mojtaba; Mohammadpour, Zeynab

Volume 20, Issue 1 (3-2025) مواد پرانرژی 2025, 20(1): 34-25 | Back to browse issues page

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Zarei M, Mahyari M, Mohammadpour Z. QSPR Modeling To Predict the Heat and Velocity of Detonation in High-Energy Metal-Organic Frameworks Utilizing Tetrazolium Ligands. مواد پرانرژی 2025; 20 (1) : 03
URL: http://isaem.ir/article-1-1543-en.html

QSPR Modeling To Predict the Heat and Velocity of Detonation in High-Energy Metal-Organic Frameworks Utilizing Tetrazolium Ligands

MohammadAli Zarei

, Mojtaba Mahyari

, Zeynab Mohammadpour

Abstract: (24 Views)

This study developed computational models to predict two critical explosive performance metrics—heat of detonation (Q) and detonation velocity (D)—in high-energy metal-organic frameworks (HE-MOFs) containing tetrazole ligands. Applied quantitative structure-property relationship (QSPR) methods and multiple linear regression (MLR) to correlate these detonation properties with molecular descriptors derived from the compounds' topological and spatial features. Two strong models for predicting Q, and D, with a coefficient of determination (R²) of 0.916, 0.819. Average absolute deviations (AAD), and the root mean square deviation (RMSD) of 0.278–0.357 kcal g⁻¹ for Q and 0.482–0.590 km s⁻¹ for D, indicating moderate predictive accuracy. Moreover, Validation metrics (QLOO2

= 0.940, QLMO2

= 0.983 for Q; QLOO2

= 0.837, QLMO2

= 0.876 for D) confirming model reliability. These results can complement experimental studies and guide managing risks associated with chemical explosive materials.

Article number: 03

Keywords: HE-MOFs, QSPR, Multiple regression method, Heat of detonation (Q), Detonation velocity (D)

Full-Text [PDF 686 kb] (11 Downloads)

Type of Study: Research | Subject: مدلسازی
Published: 2025/12/1