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| 三聚氰胺结构和热力学性质的密度泛函理论研究 | |
| 引用本文： | 陈有双,唐忠锋,张培培,王继虎. 三聚氰胺结构和热力学性质的密度泛函理论研究[J]. 分子科学学报, 2009, 25(6) |
| 作者姓名： | 陈有双 唐忠锋 张培培 王继虎 |
| 作者单位： | 1. 广西工学院生物与化学工程系,广西,柳州,545006 2. 扬州工业职业技术学院应用化学系,江苏,扬州,225127 3. 上海工程技术大学化学化工学院,上海,201620 |
| 基金项目： | 上海市科技兴农重点攻关项目(沪农科攻字 |
| 摘 要： | 采用Materials Studio 软件中的DMol~3模块对三聚氰胺的结构和性质进行了理论研究.得到了分子的几何构型、振动频率、各原子上的电荷分布、热力学、以及Fukui指数和前线分子轨道.计算结果表明:三聚氰胺分子中的C原子易得电子,是亲核试剂进攻点,而胺基上的N原子因含孤对电子是亲电反应中心. |
| 关 键 词： | 密度泛函理论 三聚氰胺 红外光谱 热力学 前线分子轨道 |
Density functional theory study on structure and thermodynamic properties of melamine |
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| CHEN You-shuang,TANG Zhong-feng,ZHANG Pei-pei,WANG Ji-hu. Density functional theory study on structure and thermodynamic properties of melamine[J]. Journal of Molecular Science, 2009, 25(6) | |
| Authors: | CHEN You-shuang TANG Zhong-feng ZHANG Pei-pei WANG Ji-hu |
| Affiliation: | CHEN You-shuang1,TANG Zhong-feng,1,ZHANG Pei-pei2,WANG Ji-hu3(1.Department of Biological and Chemical engineering,Guangxi University of Technology,Liuzhou 545006,China,2.Department of Applied Chemistry Technology,Yangzhou Polytechnic institute,Yangzhou 225127,3.College of Chemistry and Chemical engineering,Shanghai University of Engineering Science,Shanghai 201620,China) |
| Abstract: | The structure and properties of melamine were studied by DMol3 program (Materials Studio).The parameters of the geometry,vibration frequencies,atomic charges,thermodynamics,and Fukui functions,frontier molecular orbital had been obtained.The calculated results show that the carbon is easy to get electron (attack of a nucleophile),and the nitrogen in the amino group with lone pairs is the electrophilic reaction site. |
| Keywords: | density functional theory melamine vibrational spectra thermodynamics frontier molecular orbital |
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