Record Details

<strong>Theoretical insight into the structure and stability of TNT and RDX in external electric field</strong>

Online Publishing @ NISCAIR

View Archive Info
 
 
Field Value
 
Authentication Code dc
 
Title Statement <strong>Theoretical insight into the structure and stability of TNT and RDX in external electric field</strong>
 
Added Entry - Uncontrolled Name Ping, Li
Zhang, Chi
Ren, Fu-de
Cao, Qing
Li, Xiao-jiao
Cao, Rong-li
No funding
 
Uncontrolled Index Term atomic and molecular physics
Trigger linkage; External electric field; Stability; M06-2x;AIM
 
Summary, etc. A comparison of the effect of external electric field on the C–NO<sub>2</sub> or N–NO<sub>2</sub> bonds with the C–H and N–O bonds in 2,4, 6-trinitrotoluene (TNT)or hexahydro-1,3,5-trinitro-<em>s</em>-triazine (RDX) has been carried out using the M06-2x method with the 6-311++G** and aug-cc-pVTZ basis sets. The result shows that for TNT the fields have a minor effect on the C–NO<sub>2</sub> and C–H bonds but a major effect on the N–O bonds, while in RDX the fields greatly affect the N–NO<sub>2</sub> bond but the N–O and C–H bonds are slightly affected. Thus, in TNT the N–O bond can be the trigger bond, and in RDX the N–NO<sub>2</sub> bond is always the trigger bond in electric fields. The explosive sensitivities may be reduced and the stabilities may be increased under the external electric fields in the negative direction along the C–NO<sub>2</sub> bond axis for TNT and in the positive direction along the N–NO<sub>2</sub> or N–O bond axis for RDX. The opposite trends can be suggested in the fields of the opposite directions along above bond axes. The introduction of external electric field into energetic material may be an available way to adjust explosive sensitivity. The analyses of AIM (atoms in molecules) and frequencies support the above viewpoints. The linear correlations between the field strengths and the changes of N−O/N−N bond lengths, ρ<sub>(</sub><sub>N−O/N−N)</sub> values, or stretching frequencies of the N−O/N−N bonds have been found.
 
Publication, Distribution, Etc. Indian Journal of Pure & Applied Physics (IJPAP)
2017-08-18 10:17:19
 
Electronic Location and Access application/pdf
http://op.niscair.res.in/index.php/IJPAP/article/view/14352
 
Data Source Entry Indian Journal of Pure & Applied Physics (IJPAP); ##issue.vol## 55, ##issue.no## 8 (2017): Indian Journal of Pure & Applied Physics
 
Language Note en
 
Nonspecific Relationship Entry http://op.niscair.res.in/index.php/IJPAP/article/download/14352/42522
http://op.niscair.res.in/index.php/IJPAP/article/download/14352/42523
http://op.niscair.res.in/index.php/IJPAP/article/download/14352/42524
 
Terms Governing Use and Reproduction Note Except where otherwise noted, the Articles on this site are licensed under Creative Commons License: CC Attribution-Noncommercial-No Derivative Works 2.5 India © 2015. The Council of Scientific &amp; Industrial Research, New Delhi.