Nitroborazines as potential high energy materials: density functional theoretical calculations

被引:15
作者
Janning, Jay D. [1 ]
Ball, David W. [1 ]
机构
[1] Cleveland State Univ, Dept Chem, Cleveland, OH 44115 USA
关键词
Density functional theory calculations; High energy density materials; Nitroborazines; AB-INITIO CALCULATIONS; THERMODYNAMIC PROPERTIES;
D O I
10.1007/s00894-009-0586-y
中图分类号
Q5 [生物化学]; Q7 [分子生物学];
学科分类号
071010 ; 081704 ;
摘要
As part of a search for new high energy density materials, we used density functional theoretical calculations to determine the thermochemical properties of various nitro-substituted borazine molecules. Optimized geometries, vibrational frequencies and spectra, and enthalpies of formation and combustion were determined for nitroborazine, dinitroborazine, trinitroborazine, and methyltrinitroborazine with substituents on either the boron atoms or the nitrogen atoms of the parent borazine ring. Our results indicate that the specific enthalpy of combustion ranged from 4 to 11 kJ g(-1), with increasing substitution of nitro groups lowering the energy of combustion per unit mass.
引用
收藏
页码:857 / 862
页数:6
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