Theoretical design of bis-azole derivatives for energetic compounds.

ABSTRACT: Bis-azole derivatives are a new class of energetic materials with features that include high nitrogen content, high heat of formation (HOF), high detonation performance and insensitivity to external stimuli. In this paper, 599 new bis-azole compounds were designed in a high-throughput fashion using bis-azole molecules of high density and high thermal decomposition temperature as the basic structure, and high energy groups such as nitro (-NO₂) and amino groups (-NH₂) as substituents. The molecular geometry optimization and vibration frequency analysis were performed using the DFT-B3LYP/6-311++G(d,p) method. The calculation results show that none of bis-azole derivatives exhibit a virtual frequency. Additionally, the density, heat of formation and characteristic height

SUBMITTER: Pu K 

PROVIDER: S-EPMC9051427 | biostudies-literature | 2020 Mar

REPOSITORIES: biostudies-literature