Computational study of pyrazine‐based derivatives and their N‐oxides as high energy materials |
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Authors: | He Lin Peng‐Yuan Chen Shun‐Guan Zhu Lin Zhang Xin‐Hua Peng Hong‐Zhen Li |
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Institution: | 1. School of Chemical Engineering, Nanjing University of Science and Technology, , Jiangsu, Nanjing, 210094 China;2. Institute of Chemical Materials, Chinese Academy of Engineering Physic, , Sichuan, Mianyang, 621900 China |
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Abstract: | Gas‐phase heats of formation (HOF), solid‐phase HOF, detonation properties, electronic structure and thermal stability for a series of polynitro pyrazine derivatives containing three heterocycles have been investigated using density functional theory. It is found that the nitro group is an efficient tool to improve HOF of pyrazine derivatives. Furthermore, detonation velocities and detonation pressures of these compounds are evaluated using empirical Kamlet–Jacobs equations. As a result, it indicates that the nitro group is useful to enhance detonation properties. Detonation velocities of five compounds are 9.67, 9.20, 9.74, 9.76 and 9.87 km/s, respectively, which are significantly larger than that of HMX (9.10 km/s). Bond dissociation energy is also performed to investigate their thermal stability, showing that thermal stability of these compounds is little affected by nitro groups or the position of substituent groups. Considering solid‐phase HOF, detonation properties and thermal stability, some of pyrazine derivatives can be potential high energy density materials. Copyright © 2013 John Wiley & Sons, Ltd. |
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Keywords: | bond dissociation energy density functional theory detonation property heat of formation pyrazine |
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