摘要
With replacement of N atoms by CH groups in the most stable cycled N4H4 molecules,twelve possible isomers of Nn(CH)4-nH4 have been designed and optimized at the B3LYP/6-311++G level of theory.The vibrational frequencies were calculated at the same level of theory.The structures and properties were analyzed with the natural bond orbital(NBO) and the atoms in molecules(AIM)theory.Meanwhile,the dipole moments and the energy have been discussed.The results indicate that stabilities of these isomers increase with more CH groups replacements of N4H4 due to decrements of their densities of energies.The G3B3 calculations show that the isomers have high heat of formations(HOFs)and higher density of energies,which indicate them maybe a kind of potential and novel energetic material.
With replacement of N atoms by CH groups in the most stable cycled N4H4 molecules, twelve possible isomers of Nn （CH） 4-n H4 have been designed and optimized at the B3LYP/6 -311 ＋ ＋ G^＊＊ level of theory. The vibrational frequencies were calculated at the same level of theory. The structures and properties were analyzed with the natural bond orbital （NBO） and the atoms in molecules （ AIM ） theory. Meanwhile, the dipole moments and the energy have been discussed. The results indicate that stabilities of these isomers increase with more CH groups replacements of N4H4 due to decrements of their densities of energies. The G3B3 calculations show that the isomers have high heat of formations（HOFs） and higher density of energies,which indicate them maybe a kind of potential and novel energetic material.
出处
《化学研究与应用》
CAS
CSCD
北大核心
2009年第2期229-233,共5页
Chemical Research and Application
基金
重庆市教委自然科学基金资助项目(KJ071303)
关键词
氮氢化合物
密度函数理论
NBO
AIM
hydronitrogen compounds
density functional theory
nature bond orbital （NBO）analysis
atom in molecule（MM） theory
