Computational study on structure and properties of new energetic material 3,7-bis(dinitromethylene)-2,4,6,8-tetranitro-2,4,6,8-tetraaza-bicyclo[3.3.0]octane

Computational study on structure and properties of new energetic material 3,7-bis(dinitromethylene)-2,4,6,8-tetranitro-2,4,6,8-tetraaza-bicyclo[3.3.0]octane

The IR spectrum, crystal structure, electronic structure, thermodynamic properties, heat of formation and detonation properties of a new polynitro heterocyclic energetic material 3,7-bis(dinitromethylene)-2,4,6,8-tetranitro-2,4,6,8-tetraazabicyclo[3.3.0]octane were investigated theoretically. The ca...

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Bibliographic Details
Main Authors: Xinghui Jin, Jianhua Zhou, Shijie Wang, Bingcheng Hu
Format: Article
Language:English
Published: Sociedade Brasileira de Química 2016-05-01
Series:Química Nova
Subjects:
density functional theory
heat of formation
energetic properties
electronic structure
crystal structure
Online Access:http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422016000400467&lng=en&tlng=en

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http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422016000400467&lng=en&tlng=en

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