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Using the QSPR Approach for Estimating the Density of Azole‐based Energetic Compounds
Author(s) -
Zohari Narges,
Abrishami Fatemeh,
Zeynali Vida
Publication year - 2017
Publication title -
zeitschrift für anorganische und allgemeine chemie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.354
H-Index - 66
eISSN - 1521-3749
pISSN - 0044-2313
DOI - 10.1002/zaac.201700326
Subject(s) - azole , quantitative structure–activity relationship , correlation coefficient , absolute deviation , chemistry , degree of unsaturation , standard deviation , relative standard deviation , test set , computational chemistry , mathematics , thermodynamics , stereochemistry , organic chemistry , chromatography , statistics , physics , dermatology , detection limit , antifungal , medicine
The relationship between density of energetic azole‐based compounds and their molecular structure is investigated through quantitative structure‐property relationship (QSPR) approach. The methodology of this work introduces a new model, which related density of azole‐based energetic compounds to the optimum elemental composition, the degree of unsaturation (DoU) of the compounds, presence of nitroimino group in the structural formula, as well as several non‐additive structural parameters. The presence of nitroimino functional group and also increasing the value of n O / n N in the formula of these compounds can enhance their density. The correlation is derived on the basis of experimental density values of 100 azole‐based energetic compounds with different molecular structure as training set. The determination coefficient of the new correlation is 0.923. Also, it has the root mean square deviation (RMSD) and the average absolute deviation (AAD) of 0.038 and 0.030 g · cm –3 , respectively. In addition, the correlation gives good predictions for further 25 azole‐based energetic compounds as test set ( Q 2 EXT = 0.901). The predictive ability of the correlation is checked using a cross validation method ( Q 2 LMO = 0.918). The proposed method can also apply for designing novel azole‐based energetic compounds.