Theoretical Investigation on Geometries and Aromaticity of Five-Membered Rings of Boron-,Nitrogen-and Furanoxo-

胡拖平; 任福德; 任君; 王文亮

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Theoretical Investigation on Geometries and Aromaticity of Five-Membered Rings of Boron-,Nitrogen-and Furanoxo-

更新时间：2026-09-14

- Theoretical Investigation on Geometries and Aromaticity of Five-Membered Rings of Boron-,Nitrogen-and Furanoxo-
- 硼-氮-呋喃氧五元环结构和芳香性理论研究
- Vol. 31, Issue 6, Pages: 619-624(2010)
- 作者机构：
  
  1. 中北大学理学院
  2. 中北大学化工与环境学院
  3. 陕西师范大学化学与材料科学学院
- 作者简介：
- 基金信息：
- DOI：
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- Published：2010
- 稿件说明：
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胡拖平, 任福德, 任君, et al. Theoretical Investigation on Geometries and Aromaticity of Five-Membered Rings of Boron-,Nitrogen-and Furanoxo-[J]. 2010, 31(6): 619-624.
DOI：

胡拖平, 任福德, 任君, et al. Theoretical Investigation on Geometries and Aromaticity of Five-Membered Rings of Boron-,Nitrogen-and Furanoxo-[J]. 2010, 31(6): 619-624. DOI：

摘要

用(U)B3LYP和(U)MP2方法在6-311++G(d

p)水平上计算了含硼、氮和呋喃氧五元高能量材料优化构型、芳香性、生成焓、燃烧热、质子与负氢离子亲和势

得到了势能面上10个稳定的五元环化合物.所得到的五元环化合物均有较大的NICS值

表明这些化合物具有较强的芳香性.作为高能材料

生成焓和燃烧热分别在37.7~134.8kJ/mol和10~31kJ/g范围内

均接近于三元硼氮高能材料的相应值.负氢离子亲和势比质子亲和势低

表明含硼、氮和呋喃氧五元化合物显碱性.

Abstract

Using the(U)B3LYP and(U)MP2 methods with the 6-311++G(d

p) basis sets

it is calculated that geometries

aromaticity

enthalpies of formation and combustion

and the proton and hydride affinities for the predicted five-membered rings high energy-density materials B2N2OHp(p=0

) which contain boron

nitrogen and furanoxo groups.Only ten possible compounds were obtained as minima at the potential energy surfaces.All of the five-membered rings compounds have large negative NICS values and the great aromatic properties.As the high energy-density materials

the enthalpies of formation and the combustion energies are 37.7 to 134.8 kJ/mol and 10 to 31 kJ/g

respectively

which is fairly close to those of the three-membered boron-nitrogen HE materials.The hydride affinities are lower than the proton affinities

indicating that the Lewis acidity of the five-membered rings compounds containing oxygen

boron and nitrogen

would be dwarfed by the Lewis basicity.

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references

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