Novel RDX-Based Cage and Cage-Like Nitramines


TÜRKER B. L. , Bayar C. C. , Turhan H.

JOURNAL OF ENERGETIC MATERIALS, vol.31, no.4, pp.287-300, 2013 (Peer-Reviewed Journal) identifier identifier

  • Publication Type: Article / Article
  • Volume: 31 Issue: 4
  • Publication Date: 2013
  • Doi Number: 10.1080/07370652.2012.724145
  • Journal Name: JOURNAL OF ENERGETIC MATERIALS
  • Journal Indexes: Science Citation Index Expanded, Scopus
  • Page Numbers: pp.287-300

Abstract

1,3,5-Trinitroperhydro-1,3,5-triazine (RDX)-based cage and cage-like nitramines in which two RDX molecules are linked to each other via three and two carbon atoms, respectively, have been investigated computationally using density functional theory (DFT) at a B3LYP/6-31G(d,p) theoretical level. The study focused on finding out how the quantum chemical and detonation properties of RDX change if two RDX molecules come together and form these structures. Both considered nitramines exhibited higher heats of formation (calculated via both PM3 and isodesmic methods) and Kamlet-Jacobs detonation performances and were found to be more sensitive than the reference compounds RDX and octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX).