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Introducing NOB-NOBs: nitrogen-oxygen-boron cycles with potential high-energy properties

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Abstract

As a follow-up on a study of a family of boron-oxygen-nitrogen compounds composed of two datively bonded B–O–N backbones, we investigate a similar series of compounds that have similar fragments but are covalently bonded. B3LYP/6-31G(d,p) quantum mechanical calculations have been performed to determine the minimum-energy geometries, vibrational frequencies, and thermochemical properties of the parent compound and a series of nitro-substituted derivatives. Our results indicate that some of the derivatives have at least appropriate thermodynamics for possible high-energy materials, in some cases being favorable over similar dimeric compounds with coordinate covalent B–N bonds.

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Acknowledgments

We would like to thank the Ohio Supercomputer Center in Columbus, OH, for granting us time to perform this work. AKL thanks the McNair Scholars Program at Cleveland State University for support.

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Correspondence to David W. Ball.

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Lawong, A.K., Ball, D.W. Introducing NOB-NOBs: nitrogen-oxygen-boron cycles with potential high-energy properties. J Mol Model 18, 1723–1728 (2012). https://doi.org/10.1007/s00894-011-1203-4

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  • DOI: https://doi.org/10.1007/s00894-011-1203-4

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