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Synthetic Designation and Stability Study of High Energetic Compound HNC(N3)2
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《哈尔滨理工大学学报》[ISSN:1007-2683/CN:23-1404/N]

Issue:
2016年06期
Page:
111-116
Research Field:
数理科学
Publishing date:

Info

Title:
Synthetic Designation and Stability Study of High Energetic Compound HNC(N3)2
Author(s):
ZHANG Guo-huaXIE Wei-yuLIU FangCHEN Chun-tian
(School of Applied Sciences, Harbin University of Science and Technology, Harbin 150080, China)
Keywords:
high energy density potential energy surface kinetic stability dissociation channels 
PACS:
O561.1
DOI:
10.15938/j.jhust.2016.06.021
Abstract:
Compounds containing multi nitrogen atom have great potential as the so-called "high-energy density materials"(HEDMs).Due to the explosive nature,a HEDM usually has great difficulty in laboratory synthesis and characterization.In the present work,a new high energetic compounds were synthesized using HNC(F) Cl and Na N3 at density functional method(DFT-B3 LYP/6-311 + G(3df,2p)) computationally.The geometrical structures and potential energy surfaces were investigated for intermediate synthetic compound HNC(F) N3 and final compound HNC(N3)2,for which the kinetic stabilities of them were determined.The lowest dissociational barrier was 34.3 kcal·mol^-1 and 34.6 kcal·mol^-1 for HNC(F) N3 and HNC(N3)2,respectively,and higher than OC(N3)2(33.9 kcal·mol^-1),which has been synthesized in lab.The suitable high of the barrier towards to dissociation together with the high energy released(125 kcal·mol^-1) during its dissociated completely imply that HNC(N3)2will be a exciting candidate for HEDM.

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Last Update: 2017-02-28