Computational and Theoretical Chemistry
Computational and Theoretical Chemistry
4 years ago

A DFT study on the structure and property of novel nitroimidazole derivatives as high energy density materials

A DFT study on the structure and property of novel nitroimidazole derivatives as high energy density materials
Six novel nitroimidazole derivatives as high energy density materials were designed through modify the imidazole ring’s structure with the energetic groups. Their performances were estimated by the density functional theory method, thermodynamics and empirical formulae. All calculations were finished using B3LYP method with 6–31++g (d, p) level of theory. Results show that all of six molecules exhibit good performance. Especially, M4has excellent comprehensive performances asa potential HEDM. Its crystal density is 1.96gcm−3, detonation velocity is 9516ms−1, detonation pressure 42.2GPa, and impact sensitivity h 50 is 13cm.

Publisher URL: www.sciencedirect.com/science

DOI: S2210271X17303845

You might also like
Discover & Discuss Important Research

Keeping up-to-date with research can feel impossible, with papers being published faster than you'll ever be able to read them. That's where Researcher comes in: we're simplifying discovery and making important discussions happen. With over 19,000 sources, including peer-reviewed journals, preprints, blogs, universities, podcasts and Live events across 10 research areas, you'll never miss what's important to you. It's like social media, but better. Oh, and we should mention - it's free.

  • Download from Google Play
  • Download from App Store
  • Download from AppInChina

Researcher displays publicly available abstracts and doesn’t host any full article content. If the content is open access, we will direct clicks from the abstracts to the publisher website and display the PDF copy on our platform. Clicks to view the full text will be directed to the publisher website, where only users with subscriptions or access through their institution are able to view the full article.