Investigation of the Effect of Various Substituents on the Density of Tetrazolium Nitrate Salts as Green Energetic Materials

Sheibani

2016

Z. Anorg. Allg. Chem.

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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 * Dr. Narges Zohari Fax: +982122970195

Section: Introductionmentioning

confidence: 99%

Link between Density and Molecular Structures of Energetic Azido Compounds as Green Plasticizers

Sheibani

2016

Z. Anorg. Allg. Chem.

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“…From the increasing relative ratio n O to n N it can be concluded that there is probably NO 2 substitution in the molecule. Based on previous reports it is known that the introduction of some substituents such as NF 2 , NO 2 , and N 3 in the molecular structure of nitrogen rich compounds can enhance their density due to probable formation of strong π bonds between tetrazole ring and substituent , . In this work, we found that the presence of nitroimino functional groups in the azole‐based energetic compounds increase their density.…”

Section: Resultsmentioning

confidence: 50%

“…The presence of a large number of energetic N–N and N–C bonds in the structure of these compounds causes to high positive formation heat and a large amount of hydrogen bonds, which in turn can result in their low sensitivities, good thermal stabilities, and relatively high densities , …”

Section: Introductionmentioning

confidence: 99%

“…Recently several simple correlations are also proposed for estimating the density of various classes of energetic compounds such as nitroaliphatics, nitrate esters, and nitramines . The effect of some functional groups like –NO 2 , –CN, –N 3 , –NF 2 , and –NH 2 on the density of tetrazolium nitrate salts is investigated through multiple linear regression method …”

Section: Introductionmentioning

confidence: 99%

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Using the QSPR Approach for Estimating the Density of Azole‐based Energetic Compounds

Zeitschrift anorg allge chemie

Abrishami

Zeynali

2017

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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 nonadditive 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 * Dr. N. Zohari Cross validation methods are used for checking the predictive ability of the developed model through QSPR approach. Leave-one-out cross-validation (Q 2 LOO ), which is defined by the below Equation (2), is chosen to explain internal validation. [29,30] Table 4. Comparison of the predicted density with computational data as test set.

“…There are several publications which have used QSPR approaches to predict the relationship between different physicochemical properties of energetic materials. Such as studying of various physicochemical properties of ionic liquids through QSPR approaches [21][22][23][24] or studying the effect of different specific structural parameters on density of various type of energetic materials [25][26][27].…”

Section: Introductionmentioning

confidence: 99%

Reliable Evaluation of Ignition Delay Time of Imidazolium Ionic Liquids as Green Hypergolic Propellants by a Novel Theoretical Approach

Fareghi‐Alamdari

Propellants Explo Pyrotec

Sheibani

2019

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A novel quantitative structure‐property relationship (QSPR) modelling method developed for predicting the ignition delay time of 31 hypergolic imidazolium ionic liquid derivatives which is WFNA (white fuming nitric acid) used as their oxidizer. Chemical structures of these ILs were encoded into several sets of molecular descriptors, representing various physical and chemical properties of these molecules. A total number of 1447 molecular descriptor with different types (e.g., constitutional, functional group counts, and geometrical descriptors) were selected and calculated, then the combination of stepwise and best subset regression approaches was used to determine the molecular descriptors which have significant effects on ignition delay time of hypergolic imidazolium ionic liquid derivatives, finally the response plot of PLS regression approach applied to the selected descriptors, to choose the best number of them. The final derived model displayed a good predictive ability arising from the determination coefficient corresponding to the leave one out cross validation technique (R2=0.9925 and QLOO2 =0.9834). The predictive power of the proposed method is evaluated using several different techniques and this method can be used as a reliable tool for designing novel hypergolic ILs.