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A Theoretical Investigation of Potential High Energy Density Compounds of Keto RDX Derivatives with -NO2 and -F Groups |
DUBLIN | CORE | METADATA ITEM | METADATA FOR THIS DOCUMENT |
1 | Title | Title of Document | A Theoretical Investigation of Potential High Energy Density Compounds of Keto RDX Derivatives with -NO2 and -F Groups |
2 | Creator | Author's name, affiliation, country | RANGASWAMY MURUGESAN1* and C THEIVARASU2 1Director General of Quality Assurance, Min of Defence, CQAFE, Pune-411027, India
2PSG College of Technology, Coimbatore, Tamilnadu-641004. India
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3 | Subject | Dicipline(s) | Chemical Science |
3 | Subject | Keywords | Keto RDX, DFT, Heats of formation, Detonation properties, Bond dissociation energy |
4 | Description | Abstract | The detailed analysis of quantum chemical study that was performed using several computational methods, including B3LYP/6-31G(d,p) theoretical level, for series of explosive compounds designed based on the Keto-RDX (A) structure is discussed. The heat of formation (HOFs) of the keto RDX compounds were calculated via isodesmic reaction. The detonation properties were evaluated by using the Kamlet-Jacobs equations. The bond dissociation energies (BDEs) for the thermolysis initiation bond were also analyzed to investigate the thermal stability. The results show that the keto RDX derivatives have high positive HOF values, high detonation properties and meet the basic stability requirement. Additionally, a feasible synthetic route of the high energy density compound (HEDC) is also proposed via retrosynthetic analysis. |
5 | Publishers | Organizing agency, location | WWW Publications, India |
6 | Contributor | Sponsor(s) | - |
7 | Date | Date (YYYY-MM-DD) | - |
8 | Type | Status & genre | Peer-reviewed Article |
8 | Type | Type | |
9 | Formate | File Formate | PDF |
10 | Identifier | Uniform Resource Identifier | Click Here |
10 | Identifier | Digital Object Identifier | |
11 | Source | Journal/conference title; vol., no. (Year) | Chemical Science Transactions, Volume 4 , Number (4), (2015) |
12 | Lanuguage | English=en | en |
13 | Relation | Supp.files | |
14 | Coverage | | - |
15 | Copyright | Copyright and permissions | |
Chemical Science Transactions | Chem Sci Trans | CST | Online Chemistry Journal | Open Access
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