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Molecular design and property prediction of poly nitro pyrrolidine derivatives as high energy materials

Rajasekhar Koorella (*) and Ashutosh Parimi

Advanced Centre of Research in High Energy Materials (ACRHEM), South Campus, University of Hyderabad, Gachibowli, Hyderabad - 500046, Telangana, India.

Carbon - Science and Technology 11/2 (2019) 18 - 21.

© Applied Science Innovations Private Limited, India.

Full Text (OPEN ACCESS):  CST-339.pdf



Ball and stick models of designed molecules

Keywords: High energy materials, design, theoritical properties, DFT calculation, explossive applications.

Abstract: 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.



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