Molecular orbital calculations were performed at the density functional theory (DFT) B3LYP/6-31+G(d) level to investigate the conformations and properties of 3,4-dinitrofurazanfuroxan(DNTF).From the geometry and natural charges analysis,the oxygen atom of O14 was considered to have much influence on the structure and properties of the title compound.The IR frequencies and the NMR chemical shifts were also calculated which is in good agreement with those of the experimental results.The frontier orbital composition analysis indicate that the main compositions of HOMO are C(7)s,C(2)s,C(3)s,C(6)s,C(6)p,O(14)p and C(2)p and those of LUMO are C(7)s,C(16)s,C(7)p,N(11)p.%运用密度泛函理论(DFT) B3LYP/6-31+G(d)方法对3,4-二硝基呋咱基氧化呋咱进行了结构优化,得到其稳定构型.通过对其优化构型及自然原子电荷分析,证明O14原子对DNTF的结构和性质的影响最大.IR振动光谱和NMR化学位移的计算值和理论值吻合得较好.化合物前线轨道组成分析表明,最高占据轨道(HOMO)主要由C(7)s,C(2)s,C(3)s,C(6)s,C(6)p,O(14)p和C(2)p构成,最低未占据轨道(LUMO)主要由C(7)s,C(16)s,C(7)p和N(11)p构成.
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