TY - JOUR
T1 - DFT Calculations on Nitrodiborane Compounds as New Potential High Energy Materials
AU - Abdelmalik, John
N1 - Abdelmalik, J.; Ball, D. DFT calculations on nitrodiborane compounds as new potential high energy materials. Journal of Molecular Modeling 2010, 16, 915-918.
PY - 2010/5/1
Y1 - 2010/5/1
N2 - 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.
AB - 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.
KW - Nitrodiborane
KW - DFT calculation
KW - High energy material
UR - https://engagedscholarship.csuohio.edu/scichem_facpub/98
UR - http://link.springer.com/article/10.1007/s00894-009-0597-8
U2 - 10.1007/s00894-009-0597-8
DO - 10.1007/s00894-009-0597-8
M3 - Article
VL - 16
JO - Journal of Molecular Modeling
JF - Journal of Molecular Modeling
ER -