Nitro Derivatives of Parabanic Acid as Potential Explosives: A Theoretical Study
This work deals with certain parabanic acid (PA) derivatives because they possess great calculated density (>1.8 g·cm–3) and high content of nitrogen (26 %). Computed ballistic properties of eight different parabanic acid derivatives are presented. The structures were optimized at the B3LYP/6‐31G...
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| Veröffentlicht in: | Zeitschrift für anorganische und allgemeine Chemie (1950) 2014-01, Vol.640 (1), p.208-212 |
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| container_title | Zeitschrift für anorganische und allgemeine Chemie (1950) |
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| creator | Turker, Lemi Varis, Serhat |
| description | This work deals with certain parabanic acid (PA) derivatives because they possess great calculated density (>1.8 g·cm–3) and high content of nitrogen (26 %). Computed ballistic properties of eight different parabanic acid derivatives are presented. The structures were optimized at the B3LYP/6‐31G(d, p) level. The calculated data for PA are found to be compatible with the experimental X‐ray data. The detonation performance analyses were done using empirical Kamlet‐Jacobs equations. Additionally, detonation products were assigned and power index were calculated. All the compounds considered are powerful candidates for high energy materials. |
| doi_str_mv | 10.1002/zaac.201300332 |
| format | Article |
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Computed ballistic properties of eight different parabanic acid derivatives are presented. The structures were optimized at the B3LYP/6‐31G(d, p) level. The calculated data for PA are found to be compatible with the experimental X‐ray data. The detonation performance analyses were done using empirical Kamlet‐Jacobs equations. Additionally, detonation products were assigned and power index were calculated. All the compounds considered are powerful candidates for high energy materials.</description><identifier>ISSN: 0044-2313</identifier><identifier>EISSN: 1521-3749</identifier><identifier>DOI: 10.1002/zaac.201300332</identifier><language>eng</language><publisher>Weinheim: WILEY-VCH Verlag</publisher><subject>Density functional calculations ; Detonation ; Explosive ; Parabanic acid</subject><ispartof>Zeitschrift für anorganische und allgemeine Chemie (1950), 2014-01, Vol.640 (1), p.208-212</ispartof><rights>Copyright © 2014 WILEY‐VCH Verlag GmbH & Co. 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Chem</addtitle><description>This work deals with certain parabanic acid (PA) derivatives because they possess great calculated density (>1.8 g·cm–3) and high content of nitrogen (26 %). Computed ballistic properties of eight different parabanic acid derivatives are presented. The structures were optimized at the B3LYP/6‐31G(d, p) level. The calculated data for PA are found to be compatible with the experimental X‐ray data. The detonation performance analyses were done using empirical Kamlet‐Jacobs equations. Additionally, detonation products were assigned and power index were calculated. All the compounds considered are powerful candidates for high energy materials.</description><subject>Density functional calculations</subject><subject>Detonation</subject><subject>Explosive</subject><subject>Parabanic acid</subject><issn>0044-2313</issn><issn>1521-3749</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2014</creationdate><recordtype>article</recordtype><recordid>eNqFkM9PwjAUgBujiYhePTfxPOzPdfO2AKIJIokYEy9N13WxiBTbguBf78gM8ebpHd73vZd8AFxi1MMIketvpXSPIEwRopQcgQ7mBCdUsPwYdBBiLCEU01NwFsIcIYQR5x0wndjoHRwYbzcq2o0J0NVwqrwq1dJqWGhbQRXg1EWzjFYt4HC7WriwJ29gAWdvxnkTrW42T3Fd7c7BSa0WwVz8zi54vh3O-nfJ-HF03y_Giaack4QolhvDDUpZRVBZZoYQlJpU5CyrylqnFS-F4gJTrpnQNRUYC67LXGlaZTWlXXDV3l1597k2Icq5W_tl81JiJhinVBDcUL2W0t6F4E0tV95-KL-TGMl9NbmvJg_VGiFvhS-7MLt_aPlaFP2_btK6NkSzPbjKv8tUUMHly2QkyeCB59mIywH9AR67fu8</recordid><startdate>201401</startdate><enddate>201401</enddate><creator>Turker, Lemi</creator><creator>Varis, Serhat</creator><general>WILEY-VCH Verlag</general><general>WILEY‐VCH Verlag</general><general>Wiley Subscription Services, Inc</general><scope>BSCLL</scope><scope>AAYXX</scope><scope>CITATION</scope></search><sort><creationdate>201401</creationdate><title>Nitro Derivatives of Parabanic Acid as Potential Explosives: A Theoretical Study</title><author>Turker, Lemi ; Varis, Serhat</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c3552-2a49ee5e064d20bb8e2206e67948dbfc6d5b7a57135c47cf371175cb9ac3d8f33</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2014</creationdate><topic>Density functional calculations</topic><topic>Detonation</topic><topic>Explosive</topic><topic>Parabanic acid</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Turker, Lemi</creatorcontrib><creatorcontrib>Varis, Serhat</creatorcontrib><collection>Istex</collection><collection>CrossRef</collection><jtitle>Zeitschrift für anorganische und allgemeine Chemie (1950)</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Turker, Lemi</au><au>Varis, Serhat</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Nitro Derivatives of Parabanic Acid as Potential Explosives: A Theoretical Study</atitle><jtitle>Zeitschrift für anorganische und allgemeine Chemie (1950)</jtitle><addtitle>Z. anorg. allg. 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| language | eng |
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| source | Wiley-Blackwell Journals |
| subjects | Density functional calculations Detonation Explosive Parabanic acid |
| title | Nitro Derivatives of Parabanic Acid as Potential Explosives: A Theoretical Study |
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