#7919. Combined gas-phase electron diffraction and coupled cluster determination of the molecular structure of 3,4-dinitrofurazan - A propellant ingredient

October 2026publication date
Proposal available till 31-05-2025
4 total number of authors per manuscript0 $

The title of the journal is available only for the authors who have already paid for
Journal’s subject area:
Architecture;
Building and Construction;
Safety, Risk, Reliability and Quality;
Civil and Structural Engineering;
Places in the authors’ list:
place 1place 2place 3place 4
FreeFreeFreeFree
2350 $1200 $1050 $900 $
Contract №7919.1 Contract №7919.2 Contract №7919.3 Contract №7919.4
1 place - free (for sale)
2 place - free (for sale)
3 place - free (for sale)
4 place - free (for sale)

Abstract:
The equilibrium molecular structure of the first pernitroheterocycle, 3,4-dinitrofurazan, in terms of the dynamic model with relaxation of all structural parameters, has been calculated for the first time using gas-phase electron diffraction (GED) with coupled cluster calculations up to CCSD(T)-AE/aug-cc-pwCVQZ level of theory. A model with C2 symmetry was found to be the best match for the observed scattering intensities.
Keywords:
3,4-Dinitrofurazan; Coupled clusters calculations; Gas-phase electron diffraction; Molecular structure

Contacts :
0