Theoretical investigations on the structure, density, thermodynamic and performance properties of amino-, methyl-, nitroso- and nitrotriazolones
Ravi, P; Babu, BK; Tewari, SP
HERO ID
1506922
Reference Type
Journal Article
Year
2013
Language
English
PMID
| HERO ID | 1506922 |
|---|---|
| In Press | No |
| Year | 2013 |
| Title | Theoretical investigations on the structure, density, thermodynamic and performance properties of amino-, methyl-, nitroso- and nitrotriazolones |
| Authors | Ravi, P; Babu, BK; Tewari, SP |
| Journal | Journal of Molecular Modeling |
| Volume | 19 |
| Issue | 1 |
| Page Numbers | 33-48 |
| Abstract | We have studied herein the effect of position and the number of -NO, -NO2, -NH2 and -CH3 groups on the structure, stability, impact sensitivity, density, thermodynamic and detonation properties of triazolones by performing density functional theory calculations at the B3LYP/aug-cc-pVDZ level. The optimized structures, vibrational frequencies and thermodynamic values for triazolones have been obtained in their ground state. Kamlet-Jacob equations were used to calculate the detonation velocity and detonation pressure of model compounds. The detonation properties of NNTO (D 8.75 to 9.10 km/s, P 34.0 to 37.57 GPa), DNTO (D 8.80 to 9.05 km/s, P 35.55 to 38.27 GPa), ADNTO (D 9.01 to 9.42 km/s and P 37.81 to 41.10 GPa) and ANNTO (D 8.58 to 9.0 km/s, P 30.81 to 36.25 GPa) are compared with those of 1,3,5-trinitro-1,3,5-triazine (RDX) (D 8.75 km/s, P 34.70 Gpa) and octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) (D 8.96 km/s, P 35.96 GPa). The designed compounds satisfy the criteria of high energy materials. |
| Doi | 10.1007/s00894-012-1515-z |
| Pmid | 22777428 |
| Wosid | WOS:000313077100002 |
| Is Certified Translation | No |
| Dupe Override | No |
| Comments | Scopus URL: https://www.scopus.com/inward/record.uri?eid=2-s2.0-84872318234&doi=10.1007%2fs00894-012-1515-z&partnerID=40&md5=476c8ca52413ee3368ba819ba046c5b5 |
| Is Public | Yes |
| Language Text | English |
| Keyword | Density; Detonation pressure; Detonation velocity; DFT method; Stability; Triazolones |