Improved method for prediction of density of energetic compounds using their molecular structure

Autor: Hadi Motamedoshariati, Ahmad Dashtizadeh, Mohammad Hossein Keshavarz, Hossein Soury
Rok vydání: 2014
Předmět:
Zdroj: Structural Chemistry. 26:455-466
ISSN: 1572-9001
1040-0400
DOI: 10.1007/s11224-014-0502-7
Popis: Accurate prediction of detonation pressure and velocity of an energetic compound through computer codes and empirical methods requires reliable value of its crystal density. This paper introduces a reliable method to estimate crystal density of a wide range of different types of energetic compounds. This method can applied for any energetic compounds containing at least –NO2, –NNO2, –ONO2, and furazan ring. It is based on some specific molecular fragments of energetic compounds. For 172 different energetic compounds, the root mean squares (rms) percent errors of the new correlation and one of the best available new group additivity methods are 2.16 and 11.0, respectively. The present method also provides more reliable predictions for new explosives such as N,N′-bis(1,2,4-triazol-3-yl)-4,4′-diamino-2,2′,3,3′,5,5′,6,6′-octanitroazobenzene and 2,4,6-tris(3′,5′-diamino-2′,4′,6′-trinitrophenylamino)-1,3,5-triazine.
Databáze: OpenAIRE
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