A Novel Correlation for Predicting the Density of Tetrazole–N-oxide Salts as Green Energetic Materials through Their Molecular Structure

Zohari, N.; Bajestani, I. R.

doi:10.22211/cejem/94882

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Tytuł artykułu

A Novel Correlation for Predicting the Density of Tetrazole–N-oxide Salts as Green Energetic Materials through Their Molecular Structure

Autorzy

Zohari N. , Bajestani I. R.

Treść / Zawartość

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DOI

10.22211/cejem/94882

Warianty tytułu

Języki publikacji

Abstrakty

In this study, a new and reliable model is derived for predicting the density of tetrazole N-oxide salts using molecular structure descriptors through multiple linear regression methods (MLR). The proposed model is based on the elemental, functional group and type of molecule descriptors. The coefficient of determination (R2) of the model was 0.9321 for 36 energetic tetrazole N-oxides with different molecular structures as an exploratoryset. The predictive ability of this model has been checked using a cross validation method (Q2 LOO = 0.9325 and Q2 LMO = 0.9324). The new correlation had a root mean square deviation (RMSD) of 0.033 g·cm−3 and an average absolute deviation (AAD) of 0.025 g·cm−3. This correlation also gave good predicted results for a further 10 energetic tetrazole N-oxides as a test set. The new reliable model can also be appliedfor designing novel energetic tetrazole N-oxides.

Słowa kluczowe

tetrazole-N-oxide energetic compounds density correlation multiple linear regression method molecular structure

Wydawca

Sieć Badawcza Łukasiewicz - Instytut Przemysłu Organicznego

Czasopismo

Central European Journal of Energetic Materials

Rocznik

2018

Tom

Vol. 15, no. 4

Strony

629--651

Opis fizyczny

Bibliogr. 50 poz., rys., tab.

Twórcy

autor

Zohari N.

nargeszohari@gmail.com

Faculty of Chemistry and Chemical Engineering, Malek-ashtar University of Technology, P.O. Box 15875-1774, Tehran, Islamic Republic of Iran

autor

Bajestani I. R.

Faculty of Chemistry and Chemical Engineering, Malek-ashtar University of Technology, P.O. Box 15875-1774, Tehran, Islamic Republic of Iran

Bibliografia

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Uwagi

Opracowanie rekordu w ramach umowy 509/P-DUN/2018 ze środków MNiSW przeznaczonych na działalność upowszechniającą naukę (2019).

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Bibliografia

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