叠氮化合物C6H6-n(N3)n(n=1~6)的密度泛函理论研究

高等学校化学学报 ›› 2009, Vol. 30 ›› Issue (7): 1406.

叠氮化合物C₆H_6-n(N₃)_n(n=1~6)的密度泛函理论研究

刘晓芳, 徐文国, 卢士香

北京理工大学化学物理研究所, 理学院, 北京 100081

收稿日期:2008-04-02 出版日期:2009-07-10 发布日期:2009-07-10
通讯作者: 徐文国, 男, 博士, 教授, 博士生导师, 主要从事量子化学研究. E-mail: xuwg60@bit.edu.cn
基金资助:
国家自然科学基金(批准号: 20773014, B030202)和国家外事局和教育部联合资助基金(批准号: B07012)资助.

DFT Theoretical Study on Nitrogen-rich Compounds C₆H_6-n(N₃)_n(n=1—6)

LIU Xiao-Fang, XU Wen-Guo*, LU Shi-Xiang

The Institute for Chemical Physics, School of Science, Beijing Institute of Technology, Beijing 100081, China

Received:2008-04-02 Online:2009-07-10 Published:2009-07-10
Contact: XU Wen-Guo. E-mail: xuwg60@bit.edu.cn
Supported by:
国家自然科学基金(批准号: 20773014, B030202)和国家外事局和教育部联合资助基金(批准号: B07012)资助.

摘要/Abstract

摘要：

运用密度泛函理论, 在B3LYP/6-31G*水平上, 对叠氮化合物C₆H_6-n(N₃)_n(n=1~6)进行理论计算, 并对所得到的几何结构进行了振动频率分析. 计算结果表明, 这些化合物是热力学稳定的. 基于自然键轨道理论, 分析了稳定结构的电荷分布及成键情况. 在不破坏苯环和叠氮基的原则下, 设计等键反应计算了这些化合物的生成热, 结果表明, 标题化合物的生成热都很高, 且随着叠氮基数目的增加而线性增大.

关键词: 密度泛函理论; 叠氮化合物; 生成热

Abstract:

The heats of formation(HOFs) were calculated for nitrogen-rich compounds C₆H_6-n(N₃)_n(n=1—6), via density functional theory(DFT) with 6-31G* basis set. We chose be nzene and HN₃ as reference compounds in the process of designing isodesmic reactions. The relationship between the HOFs and the molecular structures is discussed. The results show that the HOFs of the title compounds linearly increase with increasing number of azide groups. The relative stabilities of the title compounds are discussed in terms of Mulliken charge, bond order, and the energy gaps between the frontier orbitals. All of the geometries of the title compounds were fully optimized without applying symmetry or structural constraints. This was accomplished via the default Gaussian convergence criteria. All of the optimized structures were characterized as true local energy minima on the potential energy surfaces, without imaginary frequencies.

Key words: Density functional theory; Azide compound; Heat of formation

TrendMD:

刘晓芳, 徐文国, 卢士香. 叠氮化合物C₆H_6-n(N₃)_n(n=1~6)的密度泛函理论研究. 高等学校化学学报, 2009, 30(7): 1406.

LIU Xiao-Fang, XU Wen-Guo*, LU Shi-Xiang. DFT Theoretical Study on Nitrogen-rich Compounds C₆H_6-n(N₃)_n(n=1—6). Chem. J. Chinese Universities, 2009, 30(7): 1406.

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叠氮化合物C₆H_6-n(N₃)_n(n=1~6)的密度泛函理论研究

DFT Theoretical Study on Nitrogen-rich Compounds C₆H_6-n(N₃)_n(n=1—6)

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