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研究生: 黃信軒
Huang, Hsin-Hsuan
論文名稱: 4-氯苯乙烯之第一電子激發態暨離子態振動光譜研究
two-color resonant two-photon ionization and mass-analyzed threshold ionization spectroscopy of 4-chlorostyrene
指導教授: 曾文碧
Tzeng, Wen-Bih
林振煌
Lin, Cheng-Huang
學位類別: 碩士
Master
系所名稱: 化學系
Department of Chemistry
論文出版年: 2016
畢業學年度: 104
語文別: 中文
論文頁數: 140
中文關鍵詞: 4-氯苯乙烯質量解析臨界游離光譜術離子態光譜
英文關鍵詞: 4-chlorostyrene, mass-analyzed threshold ionization spectroscopy, ionization spectroscopy
DOI URL: https://doi.org/10.6345/NTNU202204580
論文種類: 學術論文
相關次數: 點閱:100下載:6
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  • 我們應用高解析度共振雙光子游離與質量解析臨界游離光譜術來記錄4-氯苯乙烯的第一電子激發態暨離子態光譜,精準地量測電子躍遷能(E1)和游離能(IE),以及這個分子的活化振動,用以討論分子特性。
    由實驗測得4-氯苯乙烯的E1和絕熱IE分別為33977  2及67972  5 cm-1,由於目前的儀器解析度極限,35Cl與37Cl的4-氯苯乙烯同位素異構物具有相同的E1和絕熱IE。由於兩倍的第一電子躍遷能(E1)稍小絕熱IE,我們必須利用雙色共振雙光子游離技術才能測得正確的E1和第一電子激發態光譜。
    比較4-氯苯乙烯與氯苯、苯乙烯及苯的實驗的數據,我們發現在絕熱游離能存在添加規則(additivity rule),也意味著4-氯苯乙烯分子內的乙烯和氯取代基之間的作用力是微弱的。此外,我們也利用從頭計算法(ab inito)及密度泛函理論計算與實驗結果對照,以利合理的解釋我們取得的實驗數據。

    關鍵詞 : 4-氯苯乙烯, 質量解析臨界游離光譜術, 離子態光譜

    We applied the resonant two-photon ionization and mass-analyzed threshold ionization techniques to record the vibronic and cation spectra of 4-chlorostyrene to get the precise S1 ← S0 excitation energy (E1), adiabatic ionization energy (IE) and vibrational frequency to investigate ther molecular properties. The band origins of E1 of 35Cl-4-Chlorostyrene and 37Cl-4-chlorostyrene both appear at 33977 ± 2 cm-1. The mass-analyzed threshold ionization (MATI) spectra give the IE of 67972 ± 5 cm-1 for both isotopologues. Because the E1 is smaller than one half of the IE, we used the two-color resonant two-photon ionization (2C-R2PI) technique to measured the E1 and the vibronic spectrum. Comparing the E1‘s and IEs of 4-chlorostyrene, chlorobenzene, and styrene we have found an additivity rule which implies weak interactions among the Cl and vinyl substituents. We have also performed the ab initio and density functional theory calculations which help us in spectral assignment and support our experimental findings.

    Keyword : 4-chlorostyrene, mass-analyzed threshold ionization spectroscopy, ionization spectroscopy

    目錄 謝誌....................................................1 中文摘要................................................2 英文摘要................................................3 目錄....................................................4 圖目錄..................................................7 表目錄.................................................10 第一章 緒論.............................................11 1-1. 簡介...........................................11 1-2. 研究目的.......................................15 第二章 光譜技術.........................................17 2-1. 單色共振雙光子游離技術(1C-R2PI)....................17 2-2. 雙色共振雙光子游離技術(2C-R2PI)....................19 2-3. 質量解析臨界游離光譜技術(MATI).....................21 第三章 儀器部份.........................................31 3-1. 真空系統.........................................31 a. 束源氣室............................................34 b. 分子與雷射作用區.....................................38 c. 飛行導管............................................40 d. 離子偵測區..........................................41 3-2. 雷射系統.........................................45 a. 固態銣釔鋁石榴石雷射(Nd:YAG laser)...................45 b. 染料雷射(Dye Laser).................................49 3-3. 同步與訊號收集....................................56 第四章 實驗過程.........................................60 4-1. 實驗前準備........................................60 4-2. 實驗期間.........................................63 第五章 理論計算及光譜分析................................73 5-1. 概論.............................................73 5-2. 基底函數組.......................................84 5-3. 同位素分子的計算..................................90 5-4. 光譜判定.........................................91 第六章 實驗結果.........................................98 6-1. 質譜.............................................98 6-2. 第一電子激發態振動光譜............................100 6-3. 光游離效率曲線...................................106 6-4. 質量解析臨界游離光譜..............................108 第七章 結果討論........................................111 7-1. 電子躍遷能量及游離能..............................111 7-2. 分子構型與分子振動................................119 第八章 結論...........................................125 第九章 參考文獻.......................................127 圖目錄 圖一、4-氯苯乙烯結構圖...................................16 圖二、1C-R2PI游離機制示意圖..............................18 圖三、2C-R2PI游離機制示意圖..............................20 圖四、2C-R2PI測量游離能..................................20 圖五、質量解析臨界游離光譜法作用機制示意圖..................22 圖六、MATI光譜技術實驗操作程式示意圖......................23 圖七、雷德堡態分子軌道示意圖..............................25 圖八、雷德堡序列.........................................27 圖九、遲滯電場造成游離能下降..............................29 圖十、高主量子數雷德堡態和零動能態示意圖...................30 圖十一、實驗裝置示意圖...................................33 圖十二、飛行時間質譜儀內部構造圖..........................33 圖十三、脈衝閥剖面結構...................................36 圖十四、MCP剖面結構......................................44 圖十五、Spectra-Physics LAB-150染料雷射結構圖............46 圖十六、銣梨子(Nd3+)能階圖...............................48 圖十七、Lambda Physik Scanmate UV染料雷射內部光路圖.......52 圖十八、雷射一(Laser 1)外部光路行進路線圖.................53 圖十九、雷射二(Laser 2)外部光路行進路線圖.................53 圖二十、R590染料分子結構及示意圖..........................54 圖二十一、R610染料分子結構及示意圖........................55 圖二十二、延遲/脈衝產生器DG-535 之G1、G2與實驗儀器連接.....58 圖二十三、DG-535延遲時間示意圖...........................59 圖二十四、4-氯苯乙烯分子之吸收能量推測流程圖...............62 圖二十五、4-氯乙烯的1C-R2PI實驗記錄......................65 圖二十六、質譜轉光譜示意圖...............................66 圖二十七、4-氯乙烯的2C-R2PI實驗記錄......................68 圖二十八、4-氯乙烯的PIE curve實驗記錄....................69 圖二十九、4-氯苯乙烯的2C-R2PI實驗記錄....................71 圖三十、4-氯苯乙烯的MATI實驗記錄.........................72 圖三十一、4-氯苯乙烯各個原子標號順序......................74 圖三十二、位能曲面圖....................................76 圖三十三、四項參數......................................76 圖三十四、計算分子零點能.................................77 圖三十五、利用數個GTO函數模擬STO函數示意圖................85 圖三十六、同位素的計算..................................90 圖三十七、4-氯苯乙烯110的振動模式........................92 圖三十八、苯環的三十種分子振動模式........................94 圖三十九、取代基分別為一輕一重且為對位的苯環分子各振動頻率 的範圍.................................................95 圖四十、(a) 1bin = 40 ns, (b) 1bin = 5 ns,4-氯苯乙烯在第一道雷射波長 294.32 nm及第二道雷射波長 293.91 nm得到的質譜 ......................................................99 圖四十一、4-氯苯乙烯藉由單色共振雙光子游離法所得的振動光譜圖 .....................................................102 圖四十二、4-氯苯乙烯藉由雙色共振雙光子游離法所得的振動光譜圖 .....................................................103 圖四十三、4-氯苯乙烯於第一電子激發態振動模式,白點為碳、紅點為氯、藍點為氫、黑點為位移位置............................105 圖四十四、4-氯苯乙烯的光游離效率曲線.....................107 圖四十五、4-氯苯乙烯的質量解析臨界游離光譜圖,以S1000 (33 977 cm-1)為中間態.................................110 圖四十六、4-氯苯乙烯(a)1C-R2PI (b)2C-P2PI..............117 圖四十七、4-氯苯乙烯1C-R2PI實驗能階示意圖................118 圖四十八、以B3LYP方法預測4-氯苯乙烯的電子雲分佈示意圖.....122 表目錄 表一、理論計算方法......................................78 表二、4-氯苯乙烯在S0、S1、及D0的振動頻率、理論計算 B3LYP/6-311++G(d,p)、光譜判定及運動模式描述..............96 表三、35Cl及37Cl-4-氯苯乙烯的振動光譜中所觀察到的譜峰頻率a 、理論計算數值b、光譜指派及運動模式概述c..................104 表四、4-氯苯乙烯實驗測量值E1及IE與不同計算方法結果比較.....112 表五、4-氯苯乙烯及其他相關分子的第一電子激發態躍遷能量(E1)、游離能(IE)和相對於苯的能量位移............................115 表六、4-氯苯乙烯及其他相關分子的第一電子激發態躍遷能量(E1)、游離能(IE)和相對於苯乙烯的能量位移........................115 表七、理論計算(HF、B3PW91及B3LYP)得到4-氯苯乙烯碳碳鍵長變 化及結節點數...........................................121

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