Skip to main page content
U.S. flag

An official website of the United States government

Dot gov

The .gov means it’s official.
Federal government websites often end in .gov or .mil. Before sharing sensitive information, make sure you’re on a federal government site.

Https

The site is secure.
The https:// ensures that you are connecting to the official website and that any information you provide is encrypted and transmitted securely.

Access keys NCBI Homepage MyNCBI Homepage Main Content Main Navigation
. 2009 Jul 9;113(27):7888-91.
doi: 10.1021/jp900561z.

Metal-ion binding to high-energy N12C4

Kasha Casey  1 , Jessica Thomas, Zamyra Lambert, Douglas L Strout
Affiliations

Metal-ion binding to high-energy N12C4

Kasha Casey et al. J Phys Chem A. .

Abstract

Carbon-nitrogen compounds are of interest for their potential as high-energy materials. One major issue in determining the structures of high-energy materials is molecular stability; a more stable energetic compound is more likely to be useful in a wider variety of applications. In this study, binding energies are calculated for a high-energy N(12)C(4) structure with a series of metal ions to determine preferred binding sites. A metal ion bound to the molecule at a preferred site may stabilize the molecule and render it more potentially useful. The results are calculated on using the PBE1PBE density functional method with the cc-pVDZ basis set of Dunning. Trends in binding energies are calculated and discussed with respect to both the identity of the ion and the various binding sites on the N(12)C(4) molecule.

PubMed Disclaimer

Figures

Figure 1
Figure 1
N12C4 molecule (D2h symmetry point group). Symmetry-independent bonds are labeled. Carbon atoms are shown in black, and nitrogen atoms are shown in yellow.
Figure 2
Figure 2
Metal ion binding to N12C4: (a) “TOP” binding (b) “SIDE” binding (c) “END” binding. Carbon atoms are shown in black, nitrogen atoms are shown in yellow, and the metal ion is shown in red.
Figure 2
Figure 2
Metal ion binding to N12C4: (a) “TOP” binding (b) “SIDE” binding (c) “END” binding. Carbon atoms are shown in black, nitrogen atoms are shown in yellow, and the metal ion is shown in red.
Figure 2
Figure 2
Metal ion binding to N12C4: (a) “TOP” binding (b) “SIDE” binding (c) “END” binding. Carbon atoms are shown in black, nitrogen atoms are shown in yellow, and the metal ion is shown in red.
See this image and copyright information in PMC

References

    1. Fau S, Bartlett RJ. J. Phys. Chem. A. 2001;105:4096.
    1. Tian A, Ding F, Zhang L, Xie Y, Schaefer HF., III J. Phys. Chem. A. 1997;101:1946.
    1. Chung G, Schmidt MW, Gordon MS. J. Phys. Chem. A. 2000;104:5647.
    1. Strout DL. J. Phys. Chem. A. 2002;106:816.
    1. Thompson MD, Bledson TM, Strout DL. J. Phys. Chem. A. 2002;106:6880.