| XNO2(X=F,Cl,Br,I)异构体的结构与异构化研究 |
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| 引用本文： | 崔小英 秦晓芳 武海顺. XNO2(X=F,Cl,Br,I)异构体的结构与异构化研究[J]. 山西师范大学学报：自然科学版, 2005, 19(2): 49-54 |
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| 作者姓名： | 崔小英 秦晓芳 武海顺 |
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| 作者单位： | 崔小英（山西师范大学化学与材料科学学院,山西,临汾,041004） 秦晓芳（山西师范大学化学与材料科学学院,山西,临汾,041004） 武海顺（山西师范大学化学与材料科学学院,山西,临汾,041004） |
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| 基金项目： | 教育部骨干教师资助计划项目和山西省自然科学基金(20011015) |
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| 摘 要： | 通过密度泛函理论(DFT)的B3LYP方法进行优化计算,得到了卤素氮氧化物XNO2(X=F,Cl,Br,I)三种异构体的平衡几何构型,预测了各异构体的相对稳定性.其中,异构体XNO2的能量最低,其次是cis-XONO.同时讨论了它们的互变异构反应及其相互转化的活化能垒,得到了过渡态的结构.在B3LYP和QCISD(T)计算水平上,确定了各异构体中X-N与X-O键的解离能.
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| 关 键 词： | 卤素氮氧化物 异构体 DFT与ab initio计算 |
| 文章编号： | 1009-4490(2005)02-0049-06 |
| 修稿时间： | 2004-06-24 |
A DFT Study on the Structure and Isomerizerization of Nitryl Halogenides |
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| CUI Xiao-ying,QIN Xiao-fang,WU Hai-shun. A DFT Study on the Structure and Isomerizerization of Nitryl Halogenides[J]. Journal of Shanxi Teachers University, 2005, 19(2): 49-54 |
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| Authors: | CUI Xiao-ying QIN Xiao-fang WU Hai-shun |
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| Abstract: | The density functional theory studies with B3LYP method on the equilibrium geometries and harmonic vibrational frequencies of nitryl halogenides XNO_2 and XONO(X=F,Cl,Br,I), have been reported in the present paper. The calculation results suggest that the XNO_2 isomers are more stable than their branched structures thermodynamically. The activation energies for the unimolecular isomerization were predicted at the same level, and the transition states were also obtained. Dissociation energy of the X-N bond in XNO_2 and the X-O bond in XONO(X=F,Cl,Br,I) have been estimated at the B3LYP/6-311G* and QCISD(T)/cc-pvTZ levels. |
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| Keywords: | Nitryl Halogenides Isomerization DFT and ab initio calculation |
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