适合螺旋空穴与碱金属配位结构的理论研究-本科.doc

本科毕业论文 适合螺旋空穴与碱金属配位结构的理论研究 Theoretical study of screw hole and alkali metal coordination structure 学 号： 学生姓名： 指导教师： 所在学院： 所学专业： 二O一五年五月 摘要非线性光学(NLO)材料 12 个交替的吡啶吡啶 Py–pym–2M (M= Li, Na and Li) 通过把两个碱金属掺杂到螺旋空穴中被设计。结果表明 Py–pym–2Na 和 Py –pym 的结构非常相似，Py–pym–2Na 的相互作用能是小于 Py–pym–2Li 和 Py– p ym–2K，这表明钠原子的大小和 Py–pym 化合物的螺旋空穴的尺寸是比较匹配的。 关键词：螺旋化合物；螺旋空穴；密度泛函；二阶非线性光学 Abstract Recently, considerable attentions have been paid to synthesize excellent nonlinear optical (NLO) materials, due to their potential applications in the field of optoelectronics technology. In present work, we investigate the electro-optical properties of six M?bius clacenes [n]MC (n=13-18, n is the number of benzenoid rings) and three helical complexes yridine-pyrimidine-2M (Py-pym-2M, M= Li, Na and K). we select alternating pyridine-pyrimidine (Py-pym) oligomers with twelve heterocycles asparent molecule, and design three new complexes by doping two alkali metals M (M=Li, Na and K) into the helical cavities of the Py-pym oligomers (Scheme), focusing on the relationship between the structure and NLO properties of the pyridine-pyrimidine-2M (Py-pym-2M).Three helical complexes pyridine-pyrimidine-2M (Py-pym-2M) were designed by doping two alkali metals M (Li, Na and K) into the helical cavities. Results show the structures of Py-pym-2Na and Py-pym are very similar, and the interaction energy of Py-pym-2Na is smaller than those of Py-pym-2Li and Py-pym-2K. It indicates the Na atom possesses an appropriate size to fit in the helical cavities of Py-pym. Key words: helical complexe; screw hole ; DTF ;Second-order nonlinear optical susceptibility  目 录 摘要 II Abstract II 1．绪论 1 1.1研究现状 1 1.2研究 2 2．理论基础和计算方法 3 2.1量子化学的发展及其前景 3 2.2 电子相关能 4 2.3分子光谱 4 3．适合螺旋空穴与碱金属配位结构的理论研究 5 3.1计算方法 5 3.2结果与讨论 6 3.2.1几何结构 6 3.2.2相互作用能和NBO电荷分析 8 3.3结论 9 致谢 10 参考献……………………………………………………………………………11  1.绪 论 研究现状 由于在光电技术领域的潜在应用，合成非常好的非线性光学关注。增加二阶非线性光学的传统策略主要包括几个方面：带有扩张的