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A Theoretical Investigation of Potential High Energy Density Compounds of Keto RDX Derivatives with -NO2 and -F Groups

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1TitleTitle of DocumentA Theoretical Investigation of Potential High Energy Density Compounds of Keto RDX Derivatives with -NO2 and -F Groups
2CreatorAuthor'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
3SubjectDicipline(s) Chemical Science
3SubjectKeywords Keto RDX, DFT, Heats of formation, Detonation properties, Bond dissociation energy
4DescriptionAbstract 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.
5PublishersOrganizing agency, location WWW Publications, India
6Contributor Sponsor(s) -
7DateDate (YYYY-MM-DD) -
8TypeStatus & genre Peer-reviewed Article
8TypeType
9FormateFile Formate PDF
10IdentifierUniform Resource Identifier Click Here
10IdentifierDigital Object Identifier
11SourceJournal/conference title; vol., no. (Year)Chemical Science Transactions, Volume  4 , Number  (4), (2015)
12LanuguageEnglish=en en
13RelationSupp.files
14Coverage -
15CopyrightCopyright and permissions
Chemical Science Transactions | Chem Sci Trans | CST | Online Chemistry Journal | Open Access
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