DFT study of the thermochemistry of gas-phase 1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane (β-HMX)

被引:28
|
作者
Cobos, CJ [1 ]
机构
[1] Univ Nacl La Plata, CONICET, CICPBA, Dept Quim,Fac Ciencias Exactas,INIFTA, RA-1900 La Plata, Argentina
来源
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2005年 / 714卷 / 2-3期
关键词
beta-HMX; enthalpy of formation; density functional theory; energetic materials;
D O I
10.1016/j.theochem.2004.09.042
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Enthalpies of formation for the important 1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane, beta-HMX, molecule and for the HMXR radical which results from the fission of an N-NO2 bond in beta-HMX have been determined. For this, hybrid Hartree-Fock/density functional theory at the B3LYP, B1LYP, B3PW91, mPW1PW91 and PBE1PBE levels in conjunction with basis sets ranging from 6-31G(d) to 6-311 + + G(3df,3pd) were employed. The enthalpies of fort-nation were derived from enthalpies computed for selected isodesmic and isogyric reactions. The values for beta-HMX and HMXR determined at the highest level of calculation are 67.9 and 106.4 kcal mol(-1). The resulting dissociation enthalpy for the beta-HMXR-NO2 bond of 46.7 kcal mol(-1) is about 7 kcal mol(-1) higher than previous B3LYP results obtained from direct energy calculations. The influence of the electronic correlation energy on the N-N bond strength in beta-HMX is discussed. A comparison of the computed thermodynamics data with other reported estimations is made. (C) 2004 Elsevier B.V. All rights reserved.
引用
收藏
页码:147 / 152
页数:6
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