Abstract
We have used DFT methods to determine the structures and thermochemistry of several nitro-substituted diborane molecules in an attempt to rate their potential as high energy materials. The properties of nitrodiborane, three isomers of dinitrodiborane, trinitrodiborane, and tetranitrodiborane were calculated using the B3LYP density functional method. Our results indicate that the absolute enthalpy of combustion decreases with increasing nitro content, in contrast with other nitro-substituted systems that have been studied previously.
Similar content being viewed by others
References
Badgujar DM, Talawar MB, Asthana SN, Mahulikar PP (2008) J Hazard Mater 151:289–305
Kahavan J (2004) The chemistry of explosives. Royal Society of Chemistry, Cambridge
NIST Chemistry Webbook. http://webbook.nist.gov/chemistry/. Accessed 10 June 2009
Richard RM, Ball DW (2008) THEOCHEM 851:284–293
Richard RM, Ball DW (2008) J Mol Model 14:871–878
Greenwood NN, Earnshaw A (1984) Chemistry of the elements. Pergamon, Oxford
Andrade CA (1969) AFOSR document #69-2197TR. Marietta, Orlando, FL
Frisch MJ et al (2004) Gaussian 03, revision D.01. Gaussian Inc., Wallingford, CT
Becke AD (1993) J Chem Phys 98:5648–5652
Lee C, Yang W, Parr RG (1988) Phys Rev B 37:785–789
Hehre WJ, Ditchfield R, Pople JA (1972) J Chem Phys 56:2257–2261
Dennington RT II, Keith T, Millam J (2007) GaussView, Version 4.1. Semichem Inc., Shawnee Mission, KS
Barone V, Orlandi L, Adamo C (1994) J Phys Chem 98:13185–13188
Jones DS, Lipscomb WH (1970) Acta Crytall A 26:196–207
Persson P-A, Holmberg R (1993) Rock blasting and explosives engineering. CRC, Boca Raton, FL
Janning J, Ball DW (2009) J Mol Model (in press) doi:10.1007/s00894-009-0586-y
Author information
Authors and Affiliations
Corresponding author
Electronic supplementary material
ESM 1
(DOC 45 kb)
Rights and permissions
About this article
Cite this article
Abdelmalik, J., Ball, D.W. DFT calculations on nitrodiborane compounds as new potential high energy materials. J Mol Model 16, 915–918 (2010). https://doi.org/10.1007/s00894-009-0597-8
Received:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.1007/s00894-009-0597-8