毕设论文_适合螺旋空穴与碱金属配位结构的理论研究.docVIP

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 π 电子分子体系[1]，通过共轭桥连接的给体和受体[2]，增强的推拉效应[3]，键长交替理论[4]，扭曲的 π 电子体系[5]，螺