Abstract
As part of a series of studies on new potential green high energy materials, we have calculated the structures and properties of a series of nitro-substituted urea molecules. Our results indicate that nitrated urea molecules have specific enthalpies of decomposition commensurate with current high energy materials. At the same time, they are all low in carbon, suggesting an application as a “green” high energy material.
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Acknowledgments
We acknowledge the Cleveland State University Office of the Provost for a summer undergraduate research grant used to support this work. We thank the Ohio Supercomputer Center in Columbus, Ohio, for a grant of computer resources to perform the G3 calculations cited in this article.
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Wagner, R.R., Ball, D.W. Towards new green high energy materials. Computational chemistry on nitro-substituted urea. J Mol Model 17, 2965–2971 (2011). https://doi.org/10.1007/s00894-011-0992-9
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DOI: https://doi.org/10.1007/s00894-011-0992-9