English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Plus monthly

Global: Zendy Tools annual

Global: Zendy Tools monthly

Global: Zendy Free Plan

A new series of high-energy density materials (HEDMs) B 6 N 6 H 6- n  (NO 2 )  n  ( n = 1-6) are studied at the M06-2X/6-311++G**, ωB97XD/6-311++G** and B3LYP/6-311++G** levels. Analysis of the structural changes caused by substituting the NO 2 and the electronic structures, such as electron localization function (ELF), Wiberg bond index (WBI), charge transfer and bond dissociation energies (BDE), provide important insights into the essence of the chemical characteristics and stability. Moreover, the Born-Oppenheimer molecular dynamic (BOMD) simulation is performed to verify their stability, which suggests that only the BN-cage derivatives with one and two nitro groups bonding with boron atoms (NO 2 -1-1 and NO 2 -2-1) can remain stable under ambient conditions. To predict the detonation performance and sensitivity of these two stable BN-cage energetic molecules accurately, the density, gas phase enthalpy of formation, enthalpy of sublimation, detonation performance, impact sensitivity and BDE are calculated systematically. The calculation results show that both NO 2 -1-1 and NO 2 -2-1 have a higher heat of detonation, higher value of h  50 , and larger BDE of trigger bonds than CL-20.

Carbon-free energetic materials: computational study on nitro-substituted BN-cage molecules with high heat of detonation and stability