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.
Similar content being viewed by others
References
Kuhn LP, Inatome N (1963) J Am Chem Soc 85:1206–1207
Thomson HB, Kuhn LP, Inatome N (1964) J Phys Chem 68:421422
Frisch MJ, Trucks GW, Schlegel HB et al (2009) Gaussian 09, revision A.01. Gaussian, Inc., Wallingford
Becke AD (1993) J Chem Phys 98:5648–5652
Lee C, Yang W, Parr RG (1988) Phys Rev 37:785–789
Hariharan PC, Pople JA (1973) Theor Chem Acc 28:213–222
National Institute of Standards and Technology (2011) NIST chemistry webbook. http://webbook.nist.gov. Accessed April 28, 2011
Herbstein FH, Kapon M (1990) Acta Cryst B46:567–572
Akopyan ZA, Struchkov YT, Dashevskii VG (2006) J Struct Chem 7:385–392
Dennington R, Keith T, Millam J (2007) GaussView, version 4.1. Semichem Inc., Shawnee Mission
Persson PA, Holmberg R, Lee J (1993) Rock blasting and explosives engineering. CRC Press, Boca Raton
Akhavan J (2004) The chemistry of explosives, 2nd edn. Royal Society of Chemistry, London
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.
Author information
Authors and Affiliations
Corresponding author
Rights and permissions
About this article
Cite this article
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
Received:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.1007/s00894-011-1203-4