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Computational study of energetic nitrogen-rich derivatives of 1,4-bis(1-azo-2,4-dinitrobenzene)-iminotetrazole.
MedLine Citation:
PMID:  23325570     Owner:  NLM     Status:  Publisher    
Abstract/OtherAbstract:
The heats of formation (HOFs), electronic structure, energetic properties, and thermal stabilities for a series of 1,4-bis(1-azo-2,4-dinitrobenzene)-iminotetrazole derivatives with different substituents and substitution positions and numbers of nitrogen atoms in the nitrobenzene rings were studied using the DFT-B3LYP method. All the substituted compounds have higher HOFs than their parent compounds. As the number of nitrogen atoms in the nitrobenzene ring increases, the HOFs of the derivatives with the same substituent rise gradually. Replacing carbon atoms in the nitrobenzene with nitrogen atoms to form N-N bonds is very helpful in improving their HOFs. Most of the substituted compounds have higher HOMO-LUMO gaps than the corresponding unsubstituted compounds. Substitution of the -NO(2), -NF(2), or -ONO(2) group and an increase in the number of nitrogen atoms in the nitrobenzene rings are useful for enhancing their detonation performance. The substituents' substitution is not favorable for improving thermal stability. Considering detonation performance and thermal stability, five compounds may be considered potential candidates for high energy density compounds (HEDCs).
Authors:
Qiong Wu; Yong Pan; Weihua Zhu; Heming Xiao
Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2013-1-17
Journal Detail:
Title:  Journal of molecular modeling     Volume:  -     ISSN:  0948-5023     ISO Abbreviation:  J Mol Model     Publication Date:  2013 Jan 
Date Detail:
Created Date:  2013-1-17     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  9806569     Medline TA:  J Mol Model     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
Affiliation:
Institute for Computation in Molecular and Materials Science and Department of Chemistry, Nanjing University of Science and Technology, Nanjing, 210094, China.
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