本次研究主要利用密度泛函理論(Density functional theory, DFT)計算銥金屬錯合物Ir(ppy)3和Ir(pmb)3和鎳金屬串錯合物Ni3(dpa)4X2 (dpa = di(2-pyridyl)-amido anion , X = Cl、NCS)之振動結構，在三-均配位體的銥金屬錯合物中，存在面式(fac)和經式(mer)的異構物，而且兩者具有不同的發光效率，透過拉曼光譜可以清楚地分辨兩者，但在超低頻的拉曼光譜區域發現Ir(ppy)3的異構物有相同的譜帶，而Ir(pmb)3的異構物則展示了不同的譜帶樣式，使用固態密度泛函方法B3LYP‒D3+gCP的計算比對下，指認Ir(ppy)3的27和69 cm-1的譜帶分別對應到π-π和CH-π的振動，且兩個異構物應該有相似的晶格才造成類似的光譜，相反地fac-Ir(pmb)3與溶劑二氯甲烷共結晶導致晶格與mer-Ir(pmb)3不一樣，但仍然可以在光譜上看見π-π和CH-π的振動譜帶，而且兩者的振動波數相近。使用密度泛函理論方法B3LYP*‒D3計算，將鎳金屬串錯合物計算得到之分子軌域區分成非局域性和局域性兩種模型，由實驗和計算的最佳幾何結構可以得知其分子軌域，由此可以清楚得知鎳金屬串錯合物是否具有金屬鍵結，發現只有在氧化態[Ni3]7+才有可能出現鎳-鎳金屬鍵結，其它中性及還原態均不具有鎳-鎳鍵結，在金奈米表面增強拉曼(SERS)光譜中觀察到242 cm-1譜帶指認為[Ni3]6+被Au奈米粒子還原成[Ni3]5+的Ni-Cl伸縮振動，而在電化學SERS光譜中外加電壓將[Ni3]6+氧化成[Ni3]7+時出現的350 cm-1譜帶改指認為配位基的剪式振動，最後也瞭解在鎳金屬串錯合物中使用B3LYP*比BP86與實驗的結果吻合度更高也更加準確。

In the present study, we used density functional theory (DFT) to calculate the vibrational structures of Iridium complexes Ir(ppy)3 and Ir(pmb)3 and nickel metal string Ni3(dpa)4X2 (dpa = di(2-pyridyl)-amido anion , X = Cl, NCS). In tris-homoleptic iridium complexes, there are two stereoisomers, facial (fac) and meridional (mer). These two isomers have different illumination efficiency and structures. Thus, Raman spectroscopy provides a convenient means to identify these stereoisomers. However, we found the similar band features in the ultra low wavenumber region are similar for the isomers of Ir(ppy)3 but different for Ir(pmb)3. Base on the results of calculations using B3LYP‒D3+gCP, we assigned the bands at 27 and 69 cm-1 of fac-Ir(ppy)3 to π-π and CH-π intermolecular vibration modes, respectively. The same band features of two isomers resulted from similar crystal lattice packing. In contrast, fac-Ir(pmb)3 co-crystallized with dichloromethane yields different lattice with that of mer-Ir(pmb)3. The bands of π-π and CH-π intermolecular vibration modes were assigned to these isomers with similar wavenumbers. We used method B3LYP*‒D3 to calculate the geometries of nickel metal string complexes, and obtained molecular orbitals. Comparing the experimental and theoretical optimized structures and the molecular orbitals, the Ni-Ni bonding strength can be understood according to the molecular orbitals arrangements of nickel ions. Only the oxidized [Ni3]7+ has a delocalized molecular orbitals (MOs) arrangements of nickel ions that exhibit metal-metal bonding; the other complexes have localized MOs and have no Ni-Ni bonding. As for the band at 242 cm-1 observed in the Au-SERS spectra, is reassigned to νNi-Cl of [Ni3]5+, where the complexes were reduced by Au nanoparticles. The band at 350 cm-1 observed in the electrochemical SERS spectrum when applied positive voltage oxidizing [Ni3]6+ to [Ni3]7+ is reassigned to the scissoring motion of pyridyl rings. The calculated results using method B3LYP* are found to be better agreement with experimental data than those of BP86 for the vibrational structures, spin states, and geometry of the trinickel metal string complexes.

第一章 序論 1
第二章 銥金屬錯合物 2
2.1 銥金屬錯合物簡介 2
2.2 研究動機與目的 7
2.2.1 Ir(ppy)3的晶體結構 7
2.2.2 Ir(pmb)3的晶體結構 8
2.2.3 分子間交互作用力 9
2.3 超低頻拉曼 13
2.3.1 分子晶體振動模式簡介 13
2.3.2 求解分子間振動之對稱性 15
2.3.2.1 Factor group analysis 15
2.3.2.2 Nuclear site group analysis 17
2.3.2.3 Molecular site group analysis 17
2.4 理論計算方法 20
2.4.1 弱交互作用力修正方法 20
2.4.1.1 DFT-D3簡介 21
2.4.2 BSSE簡介和修正方法 23
2.4.2.1 Counterpoise (CP) 24
2.4.2.2 Geometrical counterpoise (GCP) 24
2.4.3 拉曼強度修正 25
2.5 聲子振動分析方法 28
2.6 結果 32
2.6.1 幾何結構優化 32
2.6.1.1 Ir(ppy)3 33
2.6.1.2 Ir(pmb)3 34
2.6.2 振動頻率分析 35
2.6.2.1 Ir(ppy)3 35
2.6.2.2 Ir(pmb)3 38
2.7 討論 56
第三章 金屬串錯合物 57
3.1 三核金屬錯合物簡介 57
3.1.1 直線型三核金屬鍵結理論 60
3.1.2 鎳金屬串錯合物簡介 61
3.1.3 鎳金屬串錯合物的第一氧化態 64
3.1.4 鎳金屬串錯合物的第一還原態 66
3.2 研究動機與目的 78
3.3 理論計算方法 79
3.3.1 B3LYP*方法簡介 79
3.3.2 BS態計算方法 80
3.4 激發態的分析方法 85
3.4.1 空穴-電子分析 87
3.4.2 片段間電荷轉移分析 89
3.5 結果 95
3.5.1 泛函的比較與選擇 95
3.5.2 非局域性和局域性的分子軌域 96
3.5.3 Ni3(dpa)4Cl2 98
3.5.3.1 吸收光譜指認 98
3.5.3.2 拉曼光譜指認 99
3.5.4 [Ni3(dpa)4Cl2]+和[Ni3(dpa)4]3+ 101
3.5.4.1吸收光譜指認 102
3.5.4.2拉曼光譜指認 104
3.5.5 [Ni3(dpa)4Cl2]‒ 106
3.5.5.1吸收光譜指認 107
3.5.5.2拉曼光譜指認 107
3.6 討論 131
第四章 總結 135
參考文獻 136

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