崔崔林论文.doc

运城学院学士学位论文 [C(CN)]n(n=2～6)的密度泛函理论研究 摘要：本文采用密度泛函理论(DFT)方法，在B3LYP/6-31g(d，p)水平下，对[C(CN)]n(n=2～6)化合物进行了几何优化，对稳定结构的稳定性、芳香性、热力学性质进行了理论研究。NICS结果表明,(CCN)n(n=3～6)环状化合物都具有芳香性，通过结构特征和热力学分析表明，所研究的化合物都是稳定的，其中（CCN）6最稳定。 关键词：密度泛函理论，芳香性，ELF理论 The density functional theory study on [C(CN)]n(n = 2～6) Abstrat: In this paper, by adopting density functional theory (DFT) method, the molecules (CCN)n (n = 2～6) were optimized by using B3LYP with the basis set 6-31g(d,p)level. The optimized structure, stability, thermodynamic properties and aromaticity of the molecules (CCN)n(n=2～6) were analyzed. The analysis shows that the compounds have planar or quasiplanar structures. NICS values indicates all molecules (CCN)n(n=3～6) have aromaticity.Throughing analyzing the Structure Characteristics and thermodynamic properties，it show that all molecules were stable,among them (CCN)6 is the most stablest. Keywords: density functional theory, aromaticity ,the electron localization function 运城学院学士学位论文 目 录 TOC \o 1-3 \h \z \u   HYPERLINK \l _Toc419375670 1 前言  PAGEREF _Toc419375670 \h 1  HYPERLINK \l _Toc419375671 1.1 羰基化合物  PAGEREF _Toc419375671 \h 1  HYPERLINK \l _Toc419375672 1.2 (CCN)n(n=2～6)化合物  PAGEREF _Toc419375672 \h 1  HYPERLINK \l _Toc419375673 2 理论基础和计算方法  PAGEREF _Toc419375673 \h 2  HYPERLINK \l _Toc419375674 2.1 分子的薛定谔方程及从头算  PAGEREF _Toc419375674 \h 2  HYPERLINK \l _Toc419375675 2.2 密度泛函理论  PAGEREF _Toc419375675 \h 3  HYPERLINK \l _Toc419375676 2.3 基组选择理论  PAGEREF _Toc419375676 \h 3  HYPERLINK \l _Toc419375677 2.4 NICS分析  PAGEREF _Toc419375677 \h 4  HYPERLINK \l _Toc419375678 2.5 电子定域函数（ELF）盆（basins）分析  PAGEREF _Toc419375678 \h 4  HYPERLINK \l _Toc419375679 2.6 计算方法  PAGEREF _Toc419375679 \h 5  HYPERLINK \l _Toc419375680 3 结果与讨论分析  PAGEREF _Toc419375680 \h 7  HYPERLINK \l _Toc419375681 3.1 (CCN)n(n=2～6)几何构型  PAGEREF _Toc419375681 \h 7  HYPERLINK \l _Toc419375682 3.1.1 (CCN)n(n=2～6)的键长比较  PAGEREF _Toc419375682