Display Settings:

Format

Send to:

Choose Destination
See comment in PubMed Commons below
J Hazard Mater. 2010 Jul 15;179(1-3):21-7. doi: 10.1016/j.jhazmat.2010.02.036. Epub 2010 Feb 18.

A screened hybrid density functional study on energetic complexes: cobalt, nickel and copper carbohydrazide perchlorates.

Author information

  • 1State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, Beijing 100081, China.

Abstract

The molecular geometry, electronic structure, infrared spectra and thermochemical properties of cobalt and nickel tris(carbohydrazide) perchlorates (CoCP and NiCP) as well as copper bis(carbohydrazide) perchlorate (CuCP) were investigated using the Heyd-Scuseria-Ernzerhof (HSE) screened hybrid density functional. The results show that both perchlorate ions coordinate with the copper atom, and the interactions between copper and perchlorate are ionic, whereas all the metal-carbohydrazide interactions are covalent. Due to the delocalization from the sigma(N-H) bond orbital to the n*(M) antibond orbital, the amino stretching vibrations of these complexes show considerable red-shift compared with those of free carbohydrazide ligand. The calculated heats of reaction and formation indicate that the formations of these complexes are exothermic, and the order of their thermal stability is NiCP>CoCP>CuCP. These agree well with the experimental results. Finally, we find that there is a relationship between the energy gap and impact sensitivity.

2010. Published by Elsevier B.V.

PMID:
20363561
[PubMed - indexed for MEDLINE]
PubMed Commons home

PubMed Commons

0 comments
How to join PubMed Commons

    Supplemental Content

    Full text links

    Icon for Elsevier Science
    Loading ...
    Write to the Help Desk