Molecular design and property prediction of poly nitro pyrrolidine derivatives as high energy materials
Four new molecules 1,3,5-trinitrooctahydropyrrolo[3,4-d]imidazole (1), 1,4,6-trinitrooctahydro-1H-pyrrolo[3,4-b]pyrazine (2), tetranitrodecahydropyrrolo [3, 4-f] [1, 3, 5] triazepine (3), 1,2-dinitro-4-(3-nitro-1,3-diazetidin-1-yl)pyrazolidine-3,5-dione (4) were designed and studied the theoretical...
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| Format: | Article |
| Language: | English |
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Applied Science Innovations Private Limited
2019-06-01
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| Series: | Carbon: Science and Technology |
| Subjects: | |
| Online Access: | http://www.applied-science-innovations.com/cst-web-site/CST-11-2-2019/CST-339-11-2-2019-18-21.pdf |
| _version_ | 1818991021127630848 |
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| author | Rajasekhar Koorella Ashutosh Parimi |
| author_facet | Rajasekhar Koorella Ashutosh Parimi |
| author_sort | Rajasekhar Koorella |
| collection | DOAJ |
| description | Four new molecules 1,3,5-trinitrooctahydropyrrolo[3,4-d]imidazole (1), 1,4,6-trinitrooctahydro-1H-pyrrolo[3,4-b]pyrazine (2), tetranitrodecahydropyrrolo [3, 4-f] [1, 3, 5] triazepine (3), 1,2-dinitro-4-(3-nitro-1,3-diazetidin-1-yl)pyrazolidine-3,5-dione (4) were designed
and studied the theoretical properties using DFT calculations. All the four molecules were found to exhibit better or comparable properties with the commercially available, widely used explosives RDX, HMX and useful for propellant and explosive applications. |
| first_indexed | 2024-12-20T20:03:38Z |
| format | Article |
| id | doaj.art-d884ff5e733d4e8786c379cfb8efe8f1 |
| institution | Directory Open Access Journal |
| issn | 0974-0546 0974-0546 |
| language | English |
| last_indexed | 2024-12-20T20:03:38Z |
| publishDate | 2019-06-01 |
| publisher | Applied Science Innovations Private Limited |
| record_format | Article |
| series | Carbon: Science and Technology |
| spelling | doaj.art-d884ff5e733d4e8786c379cfb8efe8f12022-12-21T19:28:00ZengApplied Science Innovations Private LimitedCarbon: Science and Technology0974-05460974-05462019-06-011121821Molecular design and property prediction of poly nitro pyrrolidine derivatives as high energy materialsRajasekhar Koorella0Ashutosh Parimi1Advanced Centre of Research in High Energy Materials (ACRHEM), South Campus, University of Hyderabad, Gachibowli, Hyderabad - 500046, Telangana, IndiaAdvanced Centre of Research in High Energy Materials (ACRHEM), South Campus, University of Hyderabad, Gachibowli, Hyderabad - 500046, Telangana, IndiaFour new molecules 1,3,5-trinitrooctahydropyrrolo[3,4-d]imidazole (1), 1,4,6-trinitrooctahydro-1H-pyrrolo[3,4-b]pyrazine (2), tetranitrodecahydropyrrolo [3, 4-f] [1, 3, 5] triazepine (3), 1,2-dinitro-4-(3-nitro-1,3-diazetidin-1-yl)pyrazolidine-3,5-dione (4) were designed and studied the theoretical properties using DFT calculations. All the four molecules were found to exhibit better or comparable properties with the commercially available, widely used explosives RDX, HMX and useful for propellant and explosive applications.http://www.applied-science-innovations.com/cst-web-site/CST-11-2-2019/CST-339-11-2-2019-18-21.pdfHigh energy materialsdesigntheoritical propertiesDFT calculationexplossive applications.explosive applications |
| spellingShingle | Rajasekhar Koorella Ashutosh Parimi Molecular design and property prediction of poly nitro pyrrolidine derivatives as high energy materials Carbon: Science and Technology High energy materials design theoritical properties DFT calculation explossive applications. explosive applications |
| title | Molecular design and property prediction of poly nitro pyrrolidine derivatives as high energy materials |
| title_full | Molecular design and property prediction of poly nitro pyrrolidine derivatives as high energy materials |
| title_fullStr | Molecular design and property prediction of poly nitro pyrrolidine derivatives as high energy materials |
| title_full_unstemmed | Molecular design and property prediction of poly nitro pyrrolidine derivatives as high energy materials |
| title_short | Molecular design and property prediction of poly nitro pyrrolidine derivatives as high energy materials |
| title_sort | molecular design and property prediction of poly nitro pyrrolidine derivatives as high energy materials |
| topic | High energy materials design theoritical properties DFT calculation explossive applications. explosive applications |
| url | http://www.applied-science-innovations.com/cst-web-site/CST-11-2-2019/CST-339-11-2-2019-18-21.pdf |
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