Hostname: page-component-586b7cd67f-t8hqh Total loading time: 0 Render date: 2024-11-24T16:22:28.446Z Has data issue: false hasContentIssue false
  • English
  • Français

The Inelastic Neutron Scattering spectrum of 2,4-Dinitroimidazole and the Reproduction of Its Solid-State Features by Periodic DFT methods

Published online by Cambridge University Press:  26 February 2011

Jennifer Ciezak  and
Samuel F. Trevino
Jennifer Ciezak
Affiliation:
[email protected], ARL/NIST, NIST Center for Neutron Scattering, 100 Bureau Dr. MS 8567, Gaithersburg, MD, 20899, United States
Samuel F. Trevino
Affiliation:
[email protected], United States
Get access

Abstract

The inelastic neutron scattering spectra of 2, 4 –Dinitroimidazole (24DNI) are presented from 25 to 1200 cm-1. Direct comparisons were made to the experimental spectra using solid-state calculation methods at the BLYP/dnd, BP/dnd, and PWC/dnd theory levels. Comparison of the observed and calculated INS spectra revealed that the BLYP/dnd calculations provide the best description of the experimental INS spectrum below 1000 cm-1. The PWC/dnd calculations were found to give the best vibrational agreement with the experimental frequencies above 1000 cm-1. In addition, the six experimental lattice vibrations were assigned. The first overtone of the lattice vibration with the highest vibrational energy is nearly degenerate with one of the fundamental vibrations, suggesting the possibility of a “doorway mode”.

Keywords

energetic materialelectronic structureneutron scattering
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 896: Symposium H – Multifunctional Energetic Materials , 2005 , 0896-H05-02
Copyright
Copyright © Materials Research Society 2006

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

REFERENCES

1. Agrawal, K.C., Bears, K.B., Sehgal, R.K., Brown, J.N., Rist, P.E., Rudd, W.D., J. Med. Chem. 22, 583 (1979).Google Scholar
2. Barry, C.E., Boshoff, H.I.M., Dowd, C.S., Current Pharm. Design 10, 3239 (2004).Google Scholar
3. Jayasuriya, K.; Damavarapu, R.; Simpson, R.L.; Coon, C.L.; Coburn, M., Lawrence Livermore National Laboratory, UCRL-ID-1133G4, March 12 (1993).Google Scholar
4. http://www.navytechmatch.com/DOD/Patent/PatentView.aspx?id=5387297 Google Scholar
5. Bracuti, A.J., J. Chem. Crystallography 25, 625 (1995).Google Scholar
6. Behrens, R., Sandia National Laboratory, A256463, March 31 (1998).Google Scholar
7. Dlott, D.D., Fayer, M.D., J. Chem. Phys. 92, 3798 (1990).Google Scholar
8. Udovic, T.J., Neumann, D.A., Leão, J., Brown, C.M., Nucl. Instr. Meth. A517, 189 (2004).Google Scholar
9. www.ncnr.nist.gov/instruments/fcs.Google Scholar
10. http://www.ncnr.nist.gov/dave.Google Scholar
11. Delley, B., J. Chem. Phys. 92, 508 (1990).Google Scholar
12. (a) Becke, A.D., Phys. Rev. A 38, 3098 (1988); (b) J. P. Perdew, Phys. Rev. B33, 8822 (1986).Google Scholar
13. Perdew, J.P., Wang, Y., Phys. Rev. B45, 13244 (1992).Google Scholar
14. Ramirez-Cuesta, A.J., Comp. Phys. Comm. 157, 226 (2004).Google Scholar
15. Workshop on “The Nature of hydrogen bonding and Density Functional Theory”, CECAM, Lyon, France, June 2004.Google Scholar
16. Ciezak, J.A., Trevino, S.F., J. Molecular Structure: Theochem 723, 241 (2005).Google Scholar