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Density functional study on the derivatives of purine

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Abstract

The derivatives of purine are designed through substituting the hydrogen atoms on it for nitro and amino functional groups. Geometries and frequency are analyzed at the B3LYP/6-31 G** level of density functional theory (DFT). Heats of formation (HOF), bond dissociation energy (BDE) and detonation parameters (detonation velocity and detonation pressure) are obtained in detail at the same level. It is found that the BDE values of all derivatives are over 120KJ·mol-1, and have high positive heats of formation. These derivatives possess excellent detonation properties, for B1, B2, and C, the detonation velocity are 9.58, 9.57, and 9.90 km·s-1, and the detonation pressure are 43.40, 46.05, and 46.37 Gpa, respectively, the detonation performances are better than cyclotrimethylenetrinitramine (RDX) and cyclotetramethylenetetranitramine (HMX). Hence, the derivations of purine may be promising well-behaved high energy density materials.

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Acknowledgments

This work is supported by the Natural Science Foundation of Shanxi Province (No.2010021009-2), the Natural Science Foundation of China (No.20871077), the Research Project Supported by Shanxi Scholarship Council of China (No.201063) and the Natural Science Foundation of Shanxi Normal University.

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Authors and Affiliations

  1. School of Chemistry and Material Science, Shanxi Normal University, 041004, Linfen, China

    Wei-Jie Chi, Lu-Lin Li, Bu-Tong Li & Hai-Shun Wu

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  1. Wei-Jie Chi
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  2. Lu-Lin Li
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Correspondence to Bu-Tong Li.

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Chi, WJ., Li, LL., Li, BT. et al. Density functional study on the derivatives of purine. J Mol Model 18, 3501–3506 (2012). https://doi.org/10.1007/s00894-012-1359-6

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