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Link between Density and Molecular Structures of Energetic Azido Compounds as Green Plasticizers
Author(s) -
Zohari Narges,
Sheibani Nasser
Publication year - 2016
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.201600293
Subject(s) - correlation coefficient , chemistry , plasticizer , linear regression , root mean square , basis set , biological system , computational chemistry , density functional theory , mathematics , physics , organic chemistry , statistics , quantum mechanics , biology
In this study a new correlation for predicting the density of energetic organic azido compounds through multiple linear regression method is proposed. The methodology assumes that the density of energetic azido compounds is a function of optimum elemental composition and several molecular structure descriptors. The new proposed correlation is derived on the basis of experimental density values of 38 energetic azido compounds with different molecular structure as training set. The determination coefficient of the new correlation is 0.971. Also, it has the root mean square deviation (RMSD) and the average absolute deviations (AAD) of 0.044 and 0.035 g·cm –3 respectively. In addition, the correlation gives good predictions for further 9 energetic azido compounds as test set. The predictive ability of the correlation is checked using a cross validation method (Q 2 LMO = 0.973). Also, the predicted densities of 5 energetic azido compounds are compared to those of the based complex quantum mechanical methods. The proposed method can also apply for designing novel energetic azido compounds.